8-chloro-2-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 719774
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: n1c(noc1C)C1CN(Cc2nc3c(Cl)cccc3cc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4O/c1-12-20-18(22-24-12)14-5-3-9-23(10-14)11-15-8-7-13-4-2-6-16(19)17(13)21-15/h2,4,6-8,14H,3,5,9-11H2,1H3
• InChIKey: PVABQHPRNRMGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[3-(5-methyl-1,2,4-oxadiazol-3-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): 2.4392657
• LogD (pH = 7.4): 3.6039853
• Log P: 3.6871202
• 摩尔折射率: 94.128 cm^3
• 极化性: 37.05611 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.41
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3