2-(4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)acetic acid

• ChemBase编号: 502475
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N1(C(=O)c2cnc(c3ccc(CC(=O)O)cc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C24H28N2O4/c1-16(2)12-22(27)20-4-3-11-26(15-20)24(30)19-9-10-21(25-14-19)18-7-5-17(6-8-18)13-23(28)29/h5-10,14,16,20H,3-4,11-13,15H2,1-2H3,(H,28,29)
• InChIKey: FEFWROKYYIBTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)acetic acid
• IUPAC传统名: (4-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}phenyl)acetic acid
• 别名: [4-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1232038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2353165
• LogD (pH = 7.4): 0.5760412
• Log P: 3.3644161
• 摩尔折射率: 114.4002 cm^3
• 极化性: 45.158955 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.82
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 7