1-(7-chloroquinolin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 338374
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c3c(cc(cc3)Cl)ncc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-13-11-22-24(12-13)19(18(25)26)5-8-23(9-6-19)17-4-7-21-16-10-14(20)2-3-15(16)17/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,25,26)
• InChIKey: NCCFQDZZPLVSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloroquinolin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(7-chloroquinolin-4-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(7-chloroquinolin-4-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7488325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7309511
• LogD (pH = 7.4): 1.3276292
• Log P: 1.746473
• 摩尔折射率: 110.8027 cm^3
• 极化性: 38.942383 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: 3.28
• LOG S: -4.31
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3