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

• ChemBase编号: 728760
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)C1CCN(CC1)c1ccccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H32N2O2/c1-17-16-22(14-10-20(17,23)11-15-24-2)19-8-12-21(13-9-19)18-6-4-3-5-7-18/h3-7,17,19,23H,8-16H2,1-2H3/t17-,20-/m1/s1
• InChIKey: ULBXLQXMFPAYQD-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-phenylpiperidin-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(1-phenylpiperidin-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1'-phenyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5735968
• LogD (pH = 7.4): -0.36010498
• Log P: 1.8422319
• 摩尔折射率: 99.8769 cm^3
• 极化性: 38.637222 Å^3
• 极化表面积: 35.94 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: 2.01
• LOG S: -2.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5