(4S)-N-(2-chloro-6-methylphenyl)-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase编号: 699252
• 分子式: C16H23ClN2O2
• 平均质量: 310.81902
• 单一同位素质量: 310.14480567
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)Nc1c(Cl)cccc1C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-11-6-5-7-12(17)13(11)18-14(20)19-9-8-16(4,21)15(2,3)10-19/h5-7,21H,8-10H2,1-4H3,(H,18,20)/t16-/m0/s1
• InChIKey: VJXYOVLJJAZWFQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-(2-chloro-6-methylphenyl)-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-(2-chloro-6-methylphenyl)-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• 别名: (4S*)-N-(2-chloro-6-methylphenyl)-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.151
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.01254
• LogD (pH = 7.4): 3.012533
• Log P: 3.0125403
• 摩尔折射率: 86.3589 cm^3
• 极化性: 32.781403 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.03
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1