(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-phenylbenzoyl)piperidin-4-ol

• ChemBase编号: 351530
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: N1(C(=O)c2c(c3ccccc3)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-17-16-23(14-12-22(17,25)13-15-26-2)21(24)20-11-7-6-10-19(20)18-8-4-3-5-9-18/h3-11,17,25H,12-16H2,1-2H3/t17-,22-/m1/s1
• InChIKey: VNAOGTQPMIRODB-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-phenylbenzoyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-phenylbenzoyl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(biphenyl-2-ylcarbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6525996
• LogD (pH = 7.4): 2.6525996
• Log P: 2.6525998
• 摩尔折射率: 104.0052 cm^3
• 极化性: 41.286148 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 1.94
• LOG S: -3.43
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5