CID | 1200000 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 734 |
pubchem_cactvs_hbond_acceptor | 6 |
pubchem_cactvs_hbond_donor | 0 |
pubchem_cactvs_rotatable_bond | 10 |
pubchem_cactvs_subskeys | AAADcfB/MQAAAAAAAAAAAAAAAAAAASAAAAA8YMEAAAAAAAAB1AAAHwAAAAAADATBmA4yBoMABECIAqFSEAKCCAAkIAAIiAHODMgOZjKEtT+XOSjkxhGYqYeY3wJuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | (4-benzylpiperazin-1-yl)-[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]methanone |
pubchem_iupac_cas_name | (4-benzyl-1-piperazinyl)-[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-2-furyl]methanone |
pubchem_iupac_systematic_name | [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(phenylmethyl)piperazin-1-yl]methanone |
pubchem_iupac_traditional_name | (4-benzylpiperazino)-[5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-2-furyl]methanone |
pubchem_nist_inchi | InChI=1S/C32H34FN3O3/c1-38-29-12-10-26(11-13-29)22-35(23-27-8-5-9-28(33)20-27)24-30-14-15-31(39-30)32(37)36-18-16-34(17-19-36)21-25-6-3-2-4-7-25/h2-15,20H,16-19,21-24H2,1H3 |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 527.25842 |
pubchem_molecular_formula | C32H34FN3O3 |
pubchem_molecular_weight | 527.629063 |
pubchem_openeye_can_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)CC5=CC=CC=C5 |
pubchem_openeye_iso_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)N4CCN(CC4)CC5=CC=CC=C5 |
pubchem_cactvs_tpsa | 49.2 |
pubchem_monoisotopic_weight | 527.25842 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 39 |
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 | 14 19 8
14 20 8
15 18 8
17 23 8
18 23 8
19 26 8
2 15 8
2 17 8
20 27 8
24 29 8
24 30 8
25 31 8
25 32 8
26 28 8
27 28 8
29 33 8
30 34 8
31 36 8
32 37 8
33 35 8
34 35 8
36 38 8
37 38 8 |