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

• ChemBase编号: 667076
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• 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/C17H26N2O3/c1-14-13-19(10-8-17(14,21)9-11-22-2)16(20)18-12-15-6-4-3-5-7-15/h3-7,14,21H,8-13H2,1-2H3,(H,18,20)/t14-,17-/m1/s1
• InChIKey: MNJRPZYJBPAYCO-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7658034
• LogD (pH = 7.4): 0.7658035
• Log P: 0.7658036
• 摩尔折射率: 86.3845 cm^3
• 极化性: 33.512962 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: 1.3
• LOG S: -2.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5