2-{5-[1-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 518241
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C20H22N4O4/c25-18-11-15(14-3-1-2-4-16(14)21-18)20(28)24-7-5-12(6-8-24)17-9-13(22-23-17)10-19(26)27/h1-4,9,12,15H,5-8,10-11H2,(H,21,25)(H,22,23)(H,26,27)
• InChIKey: ZPJVNBBIRWLBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.05962
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.63536257
• LogD (pH = 7.4): -2.3054247
• Log P: 0.8207921
• 摩尔折射率: 103.4045 cm^3
• 极化性: 38.502968 Å^3
• 极化表面积: 115.39 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: 3
• Log P: 0.36
• LOG S: -2.29
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4