1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 493591
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C1(C(=O)O)(CN(C(=O)CCn2c(=O)cccc2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)CCn1ccccc1=O)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-2-8-17(16(22)23)9-5-11-19(13-17)15(21)7-12-18-10-4-3-6-14(18)20/h3-4,6,10H,2,5,7-9,11-13H2,1H3,(H,22,23)
• InChIKey: CETJFLBUMFZIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(2-oxopyridin-1-yl)propanoyl]-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-3-propyl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3003106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04585783
• LogD (pH = 7.4): -1.6926563
• Log P: 1.2701132
• 摩尔折射率: 87.2725 cm^3
• 极化性: 33.070793 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.62
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 6