(4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase ID: 450467
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-20(2)15-23(14-13-21(20,3)25)19(24)22-18-12-8-7-11-17(18)16-9-5-4-6-10-16/h4-12,25H,13-15H2,1-3H3,(H,22,24)/t21-/m0/s1
• InChIKey: UBGBBKBGLYYMRR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: (4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylphenyl)piperidine-1-carboxamide
• Synonyms: (4S*)-N-biphenyl-2-yl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5422995
• LogD (pH = 7.4): 3.5422978
• Log P: 3.5422995
• Molar Refractivity: 101.6491 cm^3
• Polarizability: 40.106716 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.79
• LOG S: -4.91
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2