N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase编号: 529166
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: N(C1CC1)(Cc1c(ccc(c1)F)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1CN(C1CC1)Cc1cccnc1)F
• InChI: InChI=1S/C17H19FN2O/c1-21-17-7-4-15(18)9-14(17)12-20(16-5-6-16)11-13-3-2-8-19-10-13/h2-4,7-10,16H,5-6,11-12H2,1H3
• InChIKey: IFISDMMNNYZENS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)cyclopropanamine
• 别名: N-(5-fluoro-2-methoxybenzyl)-N-(pyridin-3-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2930864
• LogD (pH = 7.4): 2.7047398
• Log P: 2.8720384
• 摩尔折射率: 80.9472 cm^3
• 极化性: 31.187899 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: 2.76
• LOG S: -1.34
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6