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

• ChemBase编号: 676509
• 分子式: C26H36N2O2S
• 平均质量: 440.64124
• 单一同位素质量: 440.2497494
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C26H36N2O2S/c1-26(2,29)15-11-24-9-10-25(31-24)20-27(3)19-22-13-17-28(18-14-22)16-12-21-5-7-23(30-4)8-6-21/h5-10,22,29H,12-14,16-20H2,1-4H3
• InChIKey: ALOMNIUGANVNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7539521
• LogD (pH = 7.4): 1.148023
• Log P: 4.706479
• 摩尔折射率: 128.8794 cm^3
• 极化性: 50.486046 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9