1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 267693
• 分子式: C13H16N2O4
• 平均质量: 264.27714
• 单一同位素质量: 264.111007
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)cc(=O)n(cc1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C13H16N2O4/c1-14-5-2-10(8-11(14)16)12(17)15-6-3-9(4-7-15)13(18)19/h2,5,8-9H,3-4,6-7H2,1H3,(H,18,19)
• InChIKey: IAYRQXXYXXMLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-methyl-2-oxopyridine-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 1-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperidine-4-carboxylic acid

登记号

• MDL号: MFCD12570883
• PubChem SID: 164323603
• PubChem CID: 43354232

理论计算性质

• Acid pKa: 4.1502976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9800413
• LogD (pH = 7.4): -3.6797233
• Log P: -0.610888
• 摩尔折射率: 68.9387 cm^3
• 极化性: 25.752014 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.585

产品相关信息

• 纯度: 95%