(3R,4R)-N-(cyclohexylmethyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase编号: 432015
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: N1(C(=O)NCC2CCCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C17H32N2O3/c1-14-13-19(10-8-17(14,21)9-11-22-2)16(20)18-12-15-6-4-3-5-7-15/h14-15,21H,3-13H2,1-2H3,(H,18,20)/t14-,17-/m1/s1
• InChIKey: OFMNALLYIJPDRV-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(cyclohexylmethyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-(cyclohexylmethyl)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-N-(cyclohexylmethyl)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.37886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1556127
• LogD (pH = 7.4): 1.1556137
• Log P: 1.1556137
• 摩尔折射率: 87.5169 cm^3
• 极化性: 34.24924 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5