2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid

• ChemBase编号: 786836
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2cnc(c3c(C(=O)O)cccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C23H26N2O4/c1-15(2)12-21(26)17-6-5-11-25(14-17)22(27)16-9-10-20(24-13-16)18-7-3-4-8-19(18)23(28)29/h3-4,7-10,13,15,17H,5-6,11-12,14H2,1-2H3,(H,28,29)
• InChIKey: FWBWTIOQXITNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• IUPAC传统名: 2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• 别名: 2-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.4576383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6464291
• LogD (pH = 7.4): 0.33193636
• Log P: 3.5051332
• 摩尔折射率: 110.3488 cm^3
• 极化性: 43.299255 Å^3
• 极化表面积: 87.57 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.49
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 6