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

• ChemBase编号: 707151
• 分子式: C27H35FN2O
• 平均质量: 422.5780032
• 单一同位素质量: 422.27334197
• SMILES: C(#Cc1ccc(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)cc1)C(O)(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C#CC(O)(C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C27H35FN2O/c1-27(2,31)15-11-22-7-9-24(10-8-22)20-29(3)21-25-13-17-30(18-14-25)16-12-23-5-4-6-26(28)19-23/h4-10,19,25,31H,12-14,16-18,20-21H2,1-3H3
• InChIKey: MHVWFJXSYHQJNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.716022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5589484
• LogD (pH = 7.4): 1.2533833
• Log P: 4.9615316
• 摩尔折射率: 125.9586 cm^3
• 极化性: 48.9678 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: true

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