[(3-chloropyridin-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 774336
• 分子式: C14H16ClN3
• 平均质量: 261.74994
• 单一同位素质量: 261.10327521
• SMILES: N(Cc1c(Cl)cncc1)(C(c1ccncc1)C)C
• Canonical SMILES: CN(C(c1ccncc1)C)Cc1ccncc1Cl
• InChI: InChI=1S/C14H16ClN3/c1-11(12-3-6-16-7-4-12)18(2)10-13-5-8-17-9-14(13)15/h3-9,11H,10H2,1-2H3
• InChIKey: GGPLZYJDYBEXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: N-[(3-chloropyridin-4-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7756869
• LogD (pH = 7.4): 2.0963478
• Log P: 2.2243905
• 摩尔折射率: 74.1231 cm^3
• 极化性: 28.89268 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -0.55
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4