(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-N-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 647034
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1c(C)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C17H26N2O3/c1-13-6-4-5-7-15(13)18-16(20)19-10-8-17(21,9-11-22-3)14(2)12-19/h4-7,14,21H,8-12H2,1-3H3,(H,18,20)/t14-,17-/m1/s1
• InChIKey: DOKGPPLTFDFKGI-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.542108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5723202
• LogD (pH = 7.4): 1.57232
• Log P: 1.5723202
• 摩尔折射率: 88.3715 cm^3
• 极化性: 33.427605 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4