3-{1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 334946
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: n1(c(=O)cccc1)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1ccccc1=O
• InChI: InChI=1S/C19H20N2O4/c22-17-8-1-2-9-21(17)13-18(23)20-10-4-7-16(12-20)14-5-3-6-15(11-14)19(24)25/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,24,25)
• InChIKey: ZPGCKBJPWCIBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[2-(2-oxopyridin-1-yl)acetyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(2-oxopyridin-1(2H)-yl)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10454054
• LogD (pH = 7.4): -1.7694495
• Log P: 1.3656566
• 摩尔折射率: 94.607 cm^3
• 极化性: 35.249367 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4