2-methyl-4-(4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 508555
• 分子式: C23H38N2O
• 平均质量: 358.56062
• 单一同位素质量: 358.29841385
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H38N2O/c1-23(2,26)13-8-19-4-6-20(7-5-19)18-25-16-11-22(12-17-25)21-9-14-24(3)15-10-21/h4-7,21-22,26H,8-18H2,1-3H3
• InChIKey: DYQZHVSBCJLIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-{4-[(1'-methyl-4,4'-bipiperidin-1-yl)methyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9121563
• LogD (pH = 7.4): 0.029541755
• Log P: 3.6897511
• 摩尔折射率: 112.1947 cm^3
• 极化性: 43.817307 Å^3
• 极化表面积: 26.71 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: 3.6
• LOG S: -3.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6