6-methyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}quinoline

• ChemBase编号: 486046
• 分子式: C19H19N3
• 平均质量: 289.37426
• 单一同位素质量: 289.15789762
• SMILES: N1(Cc2c3c(nccc3)ccc2C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1CN1CC(C1)c1cccnc1)cccn2
• InChI: InChI=1S/C19H19N3/c1-14-6-7-19-17(5-3-9-21-19)18(14)13-22-11-16(12-22)15-4-2-8-20-10-15/h2-10,16H,11-13H2,1H3
• InChIKey: JZUNONVSFOOYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}quinoline
• IUPAC传统名: 6-methyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}quinoline
• 别名: 6-methyl-5-{[3-(3-pyridinyl)-1-azetidinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.21486895
• LogD (pH = 7.4): 1.4812632
• Log P: 2.8696086
• 摩尔折射率: 88.8141 cm^3
• 极化性: 35.58374 Å^3
• 极化表面积: 29.02 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: 2.1
• LOG S: -0.8
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3