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

• ChemBase编号: 608780
• 分子式: C24H26ClNO2
• 平均质量: 395.92174
• 单一同位素质量: 395.16520676
• SMILES: C(#Cc1ccc(CN2CC(C(=O)c3ccc(cc3)Cl)CCC2)cc1)C(O)(C)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H26ClNO2/c1-24(2,28)14-13-18-5-7-19(8-6-18)16-26-15-3-4-21(17-26)23(27)20-9-11-22(25)12-10-20/h5-12,21,28H,3-4,15-17H2,1-2H3
• InChIKey: DHTZDSIUPBSWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3551676
• LogD (pH = 7.4): 4.126632
• Log P: 4.9055905
• 摩尔折射率: 112.9553 cm^3
• 极化性: 44.247627 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: 4.44
• LOG S: -5.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6