N-[(2,3-difluoro-4-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 379790
• 分子式: C17H18F2N2
• 平均质量: 288.3350264
• 单一同位素质量: 288.14380503
• SMILES: c1(c(c(c(cc1)C)F)F)CN(C1CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(c(c1F)F)CN(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C17H18F2N2/c1-12-2-3-14(17(19)16(12)18)11-21(15-4-5-15)10-13-6-8-20-9-7-13/h2-3,6-9,15H,4-5,10-11H2,1H3
• InChIKey: KJEBXQRDOMFLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(2,3-difluoro-4-methylphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-(2,3-difluoro-4-methylbenzyl)-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1886477
• LogD (pH = 7.4): 3.5441523
• Log P: 3.685833
• 摩尔折射率: 79.7416 cm^3
• 极化性: 30.096682 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: 3.2
• LOG S: -1.73
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5