[(3-chloro-5-fluorophenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 627538
• 分子式: C15H16ClFN2
• 平均质量: 278.7523432
• 单一同位素质量: 278.09860442
• SMILES: N(Cc1cc(cc(c1)F)Cl)(C(c1ccncc1)C)C
• Canonical SMILES: Fc1cc(cc(c1)Cl)CN(C(c1ccncc1)C)C
• InChI: InChI=1S/C15H16ClFN2/c1-11(13-3-5-18-6-4-13)19(2)10-12-7-14(16)9-15(17)8-12/h3-9,11H,10H2,1-2H3
• InChIKey: DONKHMMOXWJQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluorophenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(3-chloro-5-fluorophenyl)methyl](methyl)[1-(pyridin-4-yl)ethyl]amine
• 别名: (3-chloro-5-fluorobenzyl)methyl(1-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): 1.2306424
• LogD (pH = 7.4): 2.9782705
• Log P: 3.584765
• 摩尔折射率: 76.4964 cm^3
• 极化性: 29.427544 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.41
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4