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

• ChemBase编号: 433112
• 分子式: C22H24ClNO2S
• 平均质量: 401.94946
• 单一同位素质量: 401.12162769
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H24ClNO2S/c1-22(2,26)12-11-19-9-10-20(27-19)15-24-13-3-4-17(14-24)21(25)16-5-7-18(23)8-6-16/h5-10,17,26H,3-4,13-15H2,1-2H3
• InChIKey: YAKATQYAFORXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.648725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5924282
• LogD (pH = 7.4): 4.3403263
• Log P: 4.950911
• 摩尔折射率: 109.6293 cm^3
• 极化性: 42.90843 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.12
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6