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

• ChemBase编号: 832096
• 分子式: C28H38N2O
• 平均质量: 418.61412
• 单一同位素质量: 418.29841385
• SMILES: C(#CCCO)c1ccc(CN(CC2CCN(CCc3c(C)cccc3)CC2)CC)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C28H38N2O/c1-3-29(22-26-13-11-25(12-14-26)9-6-7-21-31)23-27-15-18-30(19-16-27)20-17-28-10-5-4-8-24(28)2/h4-5,8,10-14,27,31H,3,7,15-23H2,1-2H3
• InChIKey: OYLFYWQOWCODPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4281415
• LogD (pH = 7.4): 0.9685822
• Log P: 5.2805686
• 摩尔折射率: 131.23 cm^3
• 极化性: 51.14793 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.1
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10