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

• ChemBase编号: 578700
• 分子式: C27H35FN2O
• 平均质量: 422.5780032
• 单一同位素质量: 422.27334197
• SMILES: C(#Cc1ccc(CN(CC2CN(CCc3ccc(F)cc3)CCC2)C)cc1)C(O)(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C27H35FN2O/c1-27(2,31)16-14-22-6-8-24(9-7-22)19-29(3)20-25-5-4-17-30(21-25)18-15-23-10-12-26(28)13-11-23/h6-13,25,31H,4-5,15,17-21H2,1-3H3
• InChIKey: ZBQLSELVYPUMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.716044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5834067
• LogD (pH = 7.4): 2.0769267
• Log P: 5.0030885
• 摩尔折射率: 125.8598 cm^3
• 极化性: 48.967403 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: 4.24
• LOG S: -5.8
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9