4-(4-methyl-1H-pyrazol-1-yl)-1-(quinolin-8-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 845850
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2c3ncccc3ccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1cccc2c1nccc2)C(=O)O
• InChI: InChI=1S/C20H22N4O2/c1-15-12-22-24(13-15)20(19(25)26)7-10-23(11-8-20)14-17-5-2-4-16-6-3-9-21-18(16)17/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,25,26)
• InChIKey: DBYKBTGWCNQAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(quinolin-8-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(quinolin-8-ylmethyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(quinolin-8-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.388057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20371477
• LogD (pH = 7.4): -0.20615077
• Log P: -0.20192163
• 摩尔折射率: 110.112 cm^3
• 极化性: 39.305515 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: 2.23
• LOG S: -5.73
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4