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

• ChemBase编号: 747286
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1c(Cl)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C16H23ClN2O3/c1-12-11-19(9-7-16(12,21)8-10-22-2)15(20)18-14-6-4-3-5-13(14)17/h3-6,12,21H,7-11H2,1-2H3,(H,18,20)/t12-,16-/m1/s1
• InChIKey: XGBKRUPNZJSKAB-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.065841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6629435
• LogD (pH = 7.4): 1.6629347
• Log P: 1.6629436
• 摩尔折射率: 88.1351 cm^3
• 极化性: 33.57406 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: 1.46
• LOG S: -2.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4