(3R,4R)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methylpiperidine-3-carboxamide

• ChemBase ID: 373945
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: C(=O)([C@@H]1CN(CC[C@H]1O)C)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)[C@@H]1CN(C)CC[C@H]1O
• InChI: InChI=1S/C20H23ClN2O2/c1-23-12-11-18(24)17(13-23)20(25)22-19(14-5-3-2-4-6-14)15-7-9-16(21)10-8-15/h2-10,17-19,24H,11-13H2,1H3,(H,22,25)/t17-,18-,19?/m1/s1
• InChIKey: NLJZXKUGBFALSU-PWCSWUJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
• Synonyms: (3R*,4R*)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.627168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27775106
• LogD (pH = 7.4): 1.4623028
• Log P: 2.645074
• Molar Refractivity: 100.107 cm^3
• Polarizability: 39.132687 Å^3
• Polar Surface Area: 52.57 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: 3.02
• LOG S: -3.83
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4