3-ethyl-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase编号: 730312
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(C(=O)O)(CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C)C(=O)O
• InChI: InChI=1S/C20H25NO4/c1-4-20(18(23)24)11-5-13-21(14-20)17(22)16-8-6-15(7-9-16)10-12-19(2,3)25/h6-9,25H,4-5,11,13-14H2,1-3H3,(H,23,24)
• InChIKey: JULJIJHNMQHPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9810653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3768089
• LogD (pH = 7.4): -0.26534882
• Log P: 2.9044852
• 摩尔折射率: 93.7645 cm^3
• 极化性: 36.408432 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5