[(2-chloro-6-fluorophenyl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 596184
• 分子式: C15H16ClFN2
• 平均质量: 278.7523432
• 单一同位素质量: 278.09860442
• SMILES: c1(CN(CCc2ccncc2)C)c(F)cccc1Cl
• Canonical SMILES: CN(Cc1c(F)cccc1Cl)CCc1ccncc1
• InChI: InChI=1S/C15H16ClFN2/c1-19(10-7-12-5-8-18-9-6-12)11-13-14(16)3-2-4-15(13)17/h2-6,8-9H,7,10-11H2,1H3
• InChIKey: YBKFFZBVTZQFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: (2-chloro-6-fluorobenzyl)methyl(2-pyridin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5470775
• LogD (pH = 7.4): 3.231579
• Log P: 3.456851
• 摩尔折射率: 76.8326 cm^3
• 极化性: 29.357744 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.32
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5