(3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 529350
• Molecular Formular: C21H26ClN3O2
• Molecular Mass: 387.90304
• Monoisotopic Mass: 387.17135477
• SMILES: C(=O)(N1C[C@H]([C@H](CN(C)C)CC1)O)Nc1cc(c2ccc(cc2)Cl)ccc1
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)C(=O)Nc1cccc(c1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H26ClN3O2/c1-24(2)13-17-10-11-25(14-20(17)26)21(27)23-19-5-3-4-16(12-19)15-6-8-18(22)9-7-15/h3-9,12,17,20,26H,10-11,13-14H2,1-2H3,(H,23,27)/t17-,20+/m0/s1
• InChIKey: OWFARCLJPMMEBW-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(4'-chlorobiphenyl-3-yl)-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242021
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2210265
• LogD (pH = 7.4): 1.3192607
• Log P: 3.0300927
• Molar Refractivity: 110.8639 cm^3
• Polarizability: 43.457016 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -4.22
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4