1-(2-ethoxypyridine-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 677792
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2c(nccc2)OCC)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H22N4O4/c1-3-26-15-14(5-4-8-19-15)16(23)21-9-6-18(7-10-21,17(24)25)22-12-13(2)11-20-22/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H,24,25)
• InChIKey: HIBRKDTVGIBSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxypyridine-3-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-ethoxypyridine-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethoxypyridin-3-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2130518
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.013964
• LogD (pH = 7.4): -2.148352
• Log P: 1.0141639
• 摩尔折射率: 105.8882 cm^3
• 极化性: 35.70836 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5