2-{5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 836561
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H24N4O3/c1-13-3-4-19-17(9-13)18(10-14(2)23-19)22(29)26-7-5-15(6-8-26)20-11-16(24-25-20)12-21(27)28/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: ZHPVKLGWAPONHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(2,6-dimethylquinolin-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.184706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0547328
• LogD (pH = 7.4): -0.61076677
• Log P: 2.1008937
• 摩尔折射率: 109.8469 cm^3
• 极化性: 42.376328 Å^3
• 极化表面积: 99.18 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: 1.38
• LOG S: -3.24
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4