4-(5-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 826915
• 分子式: C27H38N2OS
• 平均质量: 438.66842
• 单一同位素质量: 438.27048485
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1ccc(s1)C#CC(O)(C)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C27H38N2OS/c1-5-28(21-26-11-10-25(31-26)12-16-27(3,4)30)20-23-13-17-29(18-14-23)19-15-24-9-7-6-8-22(24)2/h6-11,23,30H,5,13-15,17-21H2,1-4H3
• InChIKey: WWTMASXTWYWXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.649489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90501136
• LogD (pH = 7.4): 1.7158091
• Log P: 5.73438
• 摩尔折射率: 132.206 cm^3
• 极化性: 51.595585 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.08
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9