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

• ChemBase编号: 792369
• 分子式: C26H31NO4
• 平均质量: 421.52864
• 单一同位素质量: 421.22530848
• SMILES: c1(C(=O)C2CN(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H31NO4/c1-26(2,29)14-13-19-7-9-20(10-8-19)17-27-15-5-6-21(18-27)25(28)23-12-11-22(30-3)16-24(23)31-4/h7-12,16,21,29H,5-6,15,17-18H2,1-4H3
• InChIKey: XRRXOHDSMOCZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: (2,4-dimethoxyphenyl){1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 13.71458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6830543
• LogD (pH = 7.4): 3.419797
• Log P: 3.9862032
• 摩尔折射率: 121.0769 cm^3
• 极化性: 47.417263 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: 3.9
• LOG S: -5.14
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6