(3R,4S)-N-(cyclohexylmethyl)-4-hydroxy-3,4-dimethylpiperidine-1-carboxamide

• ChemBase编号: 516175
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: N1(C(=O)NCC2CCCCC2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)NCC1CCCCC1
• InChI: InChI=1S/C15H28N2O2/c1-12-11-17(9-8-15(12,2)19)14(18)16-10-13-6-4-3-5-7-13/h12-13,19H,3-11H2,1-2H3,(H,16,18)/t12-,15+/m1/s1
• InChIKey: ZBPXTRTZACCYPY-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N-(cyclohexylmethyl)-4-hydroxy-3,4-dimethylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4S)-N-(cyclohexylmethyl)-4-hydroxy-3,4-dimethylpiperidine-1-carboxamide
• 别名: (3R*,4S*)-N-(cyclohexylmethyl)-4-hydroxy-3,4-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.674466
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4994365
• LogD (pH = 7.4): 1.4994373
• Log P: 1.4994375
• 摩尔折射率: 76.3566 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.7
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2