N-[(2,6-difluoro-3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine

• ChemBase编号: 569556
• 分子式: C17H18F2N2O
• 平均质量: 304.3344264
• 单一同位素质量: 304.13871965
• SMILES: c1(CN(C2CC2)Cc2ccncc2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CN(C1CC1)Cc1ccncc1)F
• InChI: InChI=1S/C17H18F2N2O/c1-22-16-5-4-15(18)14(17(16)19)11-21(13-2-3-13)10-12-6-8-20-9-7-12/h4-9,13H,2-3,10-11H2,1H3
• InChIKey: WWIQADMTHPVDFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)cyclopropanamine
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-N-(pyridin-4-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2938795
• LogD (pH = 7.4): 2.992108
• Log P: 3.0147405
• 摩尔折射率: 81.1636 cm^3
• 极化性: 30.87357 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -1.5
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6