2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}quinoline

• ChemBase编号: 836613
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: N1(CC(N2CCCCC2)C1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: C1CCN(CC1)C1CN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H23N3/c1-4-10-21(11-5-1)17-13-20(14-17)12-16-9-8-15-6-2-3-7-18(15)19-16/h2-3,6-9,17H,1,4-5,10-14H2
• InChIKey: MAJFCUWVDZJWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}quinoline
• 别名: 2-[(3-piperidin-1-ylazetidin-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): 0.060790006
• LogD (pH = 7.4): 1.8198984
• Log P: 2.911022
• 摩尔折射率: 85.8621 cm^3
• 极化性: 35.213963 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: 1.72
• LOG S: -1.71
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3