N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 499218
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN(C1CC1)Cc1ncccc1
• Canonical SMILES: COc1cc(CN(C2CC2)Cc2ccccn2)c(cc1OC)F
• InChI: InChI=1S/C18H21FN2O2/c1-22-17-9-13(16(19)10-18(17)23-2)11-21(15-6-7-15)12-14-5-3-4-8-20-14/h3-5,8-10,15H,6-7,11-12H2,1-2H3
• InChIKey: AKUAGGYLKGXVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• 别名: N-(2-fluoro-4,5-dimethoxybenzyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1853123
• LogD (pH = 7.4): 2.779288
• Log P: 2.795839
• 摩尔折射率: 86.8882 cm^3
• 极化性: 33.714603 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.45
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 7