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

• ChemBase编号: 536185
• 分子式: C19H24ClN3
• 平均质量: 329.86696
• 单一同位素质量: 329.16587546
• SMILES: n1c2c(Cl)cccc2ccc1CN1CCC(N2CCCC2)CC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H24ClN3/c20-18-5-3-4-15-6-7-16(21-19(15)18)14-22-12-8-17(9-13-22)23-10-1-2-11-23/h3-7,17H,1-2,8-14H2
• InChIKey: YOPUATCDTYDACL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5313984
• LogD (pH = 7.4): 0.3013788
• Log P: 3.1904173
• 摩尔折射率: 95.7967 cm^3
• 极化性: 38.876656 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.07
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3