8-chloro-2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 643349
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: n1c2c(Cl)cccc2ccc1CN1CC(c2ncncc2)CCC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C19H19ClN4/c20-17-5-1-3-14-6-7-16(23-19(14)17)12-24-10-2-4-15(11-24)18-8-9-21-13-22-18/h1,3,5-9,13,15H,2,4,10-12H2
• InChIKey: JRBDSNAVCJZIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6971613
• LogD (pH = 7.4): 3.181991
• Log P: 3.3912833
• 摩尔折射率: 95.7026 cm^3
• 极化性: 38.41453 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 1.81
• LOG S: -2.21
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3