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

• ChemBase编号: 433457
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-17-16-24(14-12-22(17,26)13-15-27-2)21(25)23-19-10-6-7-11-20(19)28-18-8-4-3-5-9-18/h3-11,17,26H,12-16H2,1-2H3,(H,23,25)/t17-,22-/m1/s1
• InChIKey: RSIXWPPUBDZIBC-VGOFRKELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5591857
• LogD (pH = 7.4): 2.559168
• Log P: 2.559186
• 摩尔折射率: 109.5711 cm^3
• 极化性: 41.98769 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.5
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6