(4S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase编号: 648459
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: N1(C(=O)NCc2ccc(Cl)cc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H23ClN2O2/c1-15(2)11-19(9-8-16(15,3)21)14(20)18-10-12-4-6-13(17)7-5-12/h4-7,21H,8-11H2,1-3H3,(H,18,20)/t16-/m0/s1
• InChIKey: XQBOVKHEYFNLMC-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• 别名: (4S)-N-(4-chlorobenzyl)-4-hydroxy-3,3,4-trimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.217581
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2060232
• LogD (pH = 7.4): 2.2060235
• Log P: 2.2060235
• 摩尔折射率: 84.3719 cm^3
• 极化性: 32.850464 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: 2.97
• LOG S: -4.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2