1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 788225
• 分子式: C15H17ClN2O4
• 平均质量: 324.75948
• 单一同位素质量: 324.08768471
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)C(=O)O
• InChI: InChI=1S/C15H17ClN2O4/c1-2-4-15(14(21)22)5-3-6-18(9-15)13(20)10-7-11(16)12(19)17-8-10/h2,7-8H,1,3-6,9H2,(H,17,19)(H,21,22)
• InChIKey: BPNQKGQOXDDGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2412925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15648216
• LogD (pH = 7.4): -1.8871437
• Log P: 1.1232927
• 摩尔折射率: 82.4264 cm^3
• 极化性: 31.062895 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.02
• LOG S: -2.9
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4