(prop-2-en-1-yl)(pyridin-3-ylmethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 847690
• 分子式: C19H19N3
• 平均质量: 289.37426
• 单一同位素质量: 289.15789762
• SMILES: c1(c2c(ncc1)cccc2)CN(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccnc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H19N3/c1-2-12-22(14-16-6-5-10-20-13-16)15-17-9-11-21-19-8-4-3-7-18(17)19/h2-11,13H,1,12,14-15H2
• InChIKey: ZGWPATDRPOZLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-yl)(pyridin-3-ylmethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: prop-2-en-1-yl(pyridin-3-ylmethyl)(quinolin-4-ylmethyl)amine
• 别名: N-(pyridin-3-ylmethyl)-N-(quinolin-4-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8521833
• LogD (pH = 7.4): 2.6166406
• Log P: 3.3103478
• 摩尔折射率: 90.1404 cm^3
• 极化性: 36.265182 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.49
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6