[3-(2-methoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidin-3-yl]methanol

• ChemBase编号: 579549
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C2CCN(CC2)c2ccccc2)CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H32N2O2/c1-24-15-11-20(17-23)10-5-12-22(16-20)19-8-13-21(14-9-19)18-6-3-2-4-7-18/h2-4,6-7,19,23H,5,8-17H2,1H3
• InChIKey: JIVKIYIMHCRWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-(1-phenylpiperidin-4-yl)piperidin-3-yl]methanol
• 别名: [3-(2-methoxyethyl)-1'-phenyl-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.067299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.334789
• LogD (pH = 7.4): -0.086938925
• Log P: 2.071681
• 摩尔折射率: 100.005 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.48
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6