4-{4-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 830186
• 分子式: C24H24ClNO3
• 平均质量: 409.90526
• 单一同位素质量: 409.14447131
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C24H24ClNO3/c1-24(2,29)14-13-17-5-7-19(8-6-17)23(28)26-15-3-4-20(16-26)22(27)18-9-11-21(25)12-10-18/h5-12,20,29H,3-4,15-16H2,1-2H3
• InChIKey: FYJBLWYNYOBAIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.262186
• LogD (pH = 7.4): 4.2621856
• Log P: 4.262186
• 摩尔折射率: 113.2844 cm^3
• 极化性: 43.714752 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -7.06
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5