4-(4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 378846
• 分子式: C27H35ClN2O
• 平均质量: 439.0326
• 单一同位素质量: 438.24379143
• SMILES: C(#Cc1ccc(CN(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)cc1)C(O)(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C27H35ClN2O/c1-27(2,31)16-12-22-4-6-24(7-5-22)20-29(3)21-25-14-18-30(19-15-25)17-13-23-8-10-26(28)11-9-23/h4-11,25,31H,13-15,17-21H2,1-3H3
• InChIKey: DQUBQKIXZQCJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.716033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1187733
• LogD (pH = 7.4): 1.6114964
• Log P: 5.4228745
• 摩尔折射率: 130.547 cm^3
• 极化性: 51.187912 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9