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

• ChemBase编号: 615679
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)NCCc2ccccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C18H28N2O3/c1-15-14-20(12-9-18(15,22)10-13-23-2)17(21)19-11-8-16-6-4-3-5-7-16/h3-7,15,22H,8-14H2,1-2H3,(H,19,21)/t15-,18-/m1/s1
• InChIKey: RXKLWSNDHXGBBG-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0544645
• LogD (pH = 7.4): 1.0544647
• Log P: 1.0544647
• 摩尔折射率: 91.1395 cm^3
• 极化性: 35.354603 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6