(4S)-N-cyclohexyl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase编号: 645130
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)NC1CCCCC1
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)NC1CCCCC1
• InChI: InChI=1S/C15H28N2O2/c1-14(2)11-17(10-9-15(14,3)19)13(18)16-12-7-5-4-6-8-12/h12,19H,4-11H2,1-3H3,(H,16,18)/t15-/m0/s1
• InChIKey: JIWVTMDBXRJHEU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-cyclohexyl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-cyclohexyl-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• 别名: (4S)-N-cyclohexyl-4-hydroxy-3,3,4-trimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.470517
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6767735
• LogD (pH = 7.4): 1.6767762
• Log P: 1.6767763
• 摩尔折射率: 75.9687 cm^3
• 极化性: 29.86569 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: 2.99
• LOG S: -3.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1