4-(4-methyl-1H-pyrazol-1-yl)-1-(quinolin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 448937
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3c(ncc2)cccc3)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1ccnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H20N4O2/c1-14-12-21-23(13-14)19(18(24)25)7-10-22(11-8-19)17-6-9-20-16-5-3-2-4-15(16)17/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: IXIZDWHVXZXLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(quinolin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(quinolin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-quinolin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8745778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1315112
• LogD (pH = 7.4): 1.038773
• Log P: 1.1243895
• 摩尔折射率: 105.9979 cm^3
• 极化性: 37.068233 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.42
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3