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

• ChemBase编号: 792417
• 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(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C26H36N2O2S/c1-26(2,29)15-13-24-11-12-25(31-24)20-27(3)18-22-6-5-16-28(19-22)17-14-21-7-9-23(30-4)10-8-21/h7-12,22,29H,5-6,14,16-20H2,1-4H3
• InChIKey: YKQDVSLPDHMZTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68460727
• LogD (pH = 7.4): 1.9926217
• Log P: 4.748036
• 摩尔折射率: 128.7806 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: -5.37
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9