1-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 711287
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H22N4O4/c1-3-22-13(2)4-5-14(16(22)24)15(23)20-9-6-18(7-10-20,17(25)26)21-11-8-19-12-21/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,25,26)
• InChIKey: XFCKUVQVZVJFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4782617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1906589
• LogD (pH = 7.4): -1.9061522
• Log P: -1.1686289
• 摩尔折射率: 96.6965 cm^3
• 极化性: 35.829426 Å^3
• 极化表面积: 95.74 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: 1
• Log P: -0.23
• LOG S: -2.93
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 4