4-(4-methyl-1H-pyrazol-1-yl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 570697
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2c(=O)[nH]c3c(c2)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C21H24N4O3/c1-14-3-4-18-16(9-14)10-17(19(26)23-18)13-24-7-5-21(6-8-24,20(27)28)25-12-15(2)11-22-25/h3-4,9-12H,5-8,13H2,1-2H3,(H,23,26)(H,27,28)
• InChIKey: ZIXPIDGLOPVHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2091339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3405509
• LogD (pH = 7.4): -0.35398403
• Log P: -0.33971322
• 摩尔折射率: 119.769 cm^3
• 极化性: 40.291424 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4