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

• ChemBase编号: 637336
• 分子式: C24H29NO4S
• 平均质量: 427.55636
• 单一同位素质量: 427.18172941
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C24H29NO4S/c1-24(2,27)12-11-19-8-9-20(30-19)16-25-13-5-6-18(15-25)23(26)17-7-10-21(28-3)22(14-17)29-4/h7-10,14,18,27H,5-6,13,15-16H2,1-4H3
• InChIKey: DQGXLLTZTFDVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: (3,4-dimethoxyphenyl)(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: 13.648851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.729014
• LogD (pH = 7.4): 3.4656165
• Log P: 4.0315237
• 摩尔折射率: 117.7509 cm^3
• 极化性: 46.08013 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.24
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6