2-{5-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 564260
• 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)c(nc2c(c1)cccc2C)C
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C22H24N4O3/c1-13-4-3-5-16-10-18(14(2)23-21(13)16)22(29)26-8-6-15(7-9-26)19-11-17(24-25-19)12-20(27)28/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: BASBLBAUHTWZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2,8-dimethylquinoline-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(2,8-dimethylquinolin-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.3073225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0498444
• LogD (pH = 7.4): -0.60979635
• Log P: 1.9721063
• 摩尔折射率: 109.8469 cm^3
• 极化性: 42.376194 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: 1.84
• LOG S: -3.63
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4