4-(1H-pyrazol-1-yl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 599446
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(n1)cccc2)n1cccn1
• InChI: InChI=1S/C19H20N4O2/c24-18(25)19(23-11-3-10-20-23)8-12-22(13-9-19)14-16-7-6-15-4-1-2-5-17(15)21-16/h1-7,10-11H,8-9,12-14H2,(H,24,25)
• InChIKey: ZIMGHYNQQSZGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2968893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63020617
• LogD (pH = 7.4): -0.70257163
• Log P: -0.6309604
• 摩尔折射率: 104.5486 cm^3
• 极化性: 37.54066 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.77
• LOG S: -5.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4