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

• ChemBase编号: 450467
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-3,3,4-trimethyl-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: (4S*)-N-biphenyl-2-yl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.771867
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5422995
• LogD (pH = 7.4): 3.5422978
• Log P: 3.5422995
• 摩尔折射率: 101.6491 cm^3
• 极化性: 40.106716 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2