4-hydroxy-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 617066
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)C(=O)O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C15H20N2O5/c1-11-3-2-4-13(19)17(11)8-5-12(18)16-9-6-15(22,7-10-16)14(20)21/h2-4,22H,5-10H2,1H3,(H,20,21)
• InChIKey: OVEHERVTCRIZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.706973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9698694
• LogD (pH = 7.4): -4.480447
• Log P: -1.1777937
• 摩尔折射率: 81.0094 cm^3
• 极化性: 30.076426 Å^3
• 极化表面积: 98.15 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -1.84
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4