N-[(3-chloro-5-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 699373
• 分子式: C16H16ClFN2
• 平均质量: 290.7630432
• 单一同位素质量: 290.09860442
• SMILES: N(C1CC1)(Cc1cc(cc(c1)F)Cl)Cc1ccncc1
• Canonical SMILES: Fc1cc(cc(c1)Cl)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C16H16ClFN2/c17-14-7-13(8-15(18)9-14)11-20(16-1-2-16)10-12-3-5-19-6-4-12/h3-9,16H,1-2,10-11H2
• InChIKey: MJYUQOFDVTYQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-5-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(3-chloro-5-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: (3-chloro-5-fluorobenzyl)cyclopropyl(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4838207
• LogD (pH = 7.4): 3.179906
• Log P: 3.6337545
• 摩尔折射率: 79.2888 cm^3
• 极化性: 30.542469 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: 2.93
• LOG S: -1.51
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5