| CID | 1199957 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 891 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 10 |
| pubchem_cactvs_subskeys | AAADcfB/OAAAAAAAAAAAAAAAAAAAASJAAAA8YMGCAAAAAEgB1AAAHgAAAAAADCzBmAcwDoMABECIAqFSEAKCCAAkIAAIiAHOjMgfZjKEtT+3OSrkxhGeqYe439JuIAABAAAAQABAAAIAAACAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | (4-benzhydrylpiperazin-1-yl)-[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]methanone |
| pubchem_iupac_cas_name | (4-benzhydryl-1-piperazinyl)-[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]methanone |
| pubchem_iupac_systematic_name | (4-benzhydrylpiperazin-1-yl)-[5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]methanone |
| pubchem_iupac_traditional_name | (4-benzhydrylpiperazino)-[5-[[benzyl(piperonyl)amino]methyl]-2-furyl]methanone |
| pubchem_nist_inchi | InChI=1S/C38H37N3O4/c42-38(41-22-20-40(21-23-41)37(31-12-6-2-7-13-31)32-14-8-3-9-15-32)35-19-17-33(45-35)27-39(25-29-10-4-1-5-11-29)26-30-16-18-34-36(24-30)44-28-43-34/h1-19,24,37H,20-23,25-28H2 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 599.278407 |
| pubchem_molecular_formula | C38H37N3O4 |
| pubchem_molecular_weight | 599.71808 |
| pubchem_openeye_can_smiles | C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=C(O4)CN(CC5=CC=CC=C5)CC6=CC7=C(C=C6)OCO7 |
| pubchem_openeye_iso_smiles | C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C4=CC=C(O4)CN(CC5=CC=CC=C5)CC6=CC7=C(C=C6)OCO7 |
| pubchem_cactvs_tpsa | 58.4 |
| pubchem_monoisotopic_weight | 599.278407 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 45 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 1 |
| pubchem_bondannotations | 1 16 8
1 21 8
13 17 8
13 19 8
14 18 8
14 20 8
16 23 8
17 24 8
18 25 8
19 26 8
20 27 8
21 28 8
23 28 8
24 30 8
25 31 8
26 30 8
27 31 8
33 35 8
33 36 8
34 39 8
34 40 8
35 37 8
36 41 8
37 38 8
38 41 8
39 42 |
