8-chloro-2-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 545554
• 分子式: C20H21ClN4
• 平均质量: 352.86054
• 单一同位素质量: 352.14547437
• SMILES: n1c2c(Cl)cccc2ccc1CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H21ClN4/c1-14-11-22-13-23-19(14)16-7-9-25(10-8-16)12-17-6-5-15-3-2-4-18(21)20(15)24-17/h2-6,11,13,16H,7-10,12H2,1H3
• InChIKey: LMRYWCRYHLMVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[4-(5-methylpyrimidin-4-yl)piperidin-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): 2.145599
• LogD (pH = 7.4): 3.5731976
• Log P: 3.7487972
• 摩尔折射率: 100.8978 cm^3
• 极化性: 40.18196 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: 1.86
• LOG S: -2.35
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3