N-{[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 552855
• 分子式: C17H18FNO
• 平均质量: 271.3293232
• 单一同位素质量: 271.13724242
• SMILES: c1(c2ccc(CNC3CC3)cc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(cc1)CNC1CC1)F
• InChI: InChI=1S/C17H18FNO/c1-20-15-8-9-17(18)16(10-15)13-4-2-12(3-5-13)11-19-14-6-7-14/h2-5,8-10,14,19H,6-7,11H2,1H3
• InChIKey: PTBIRIRGTJBOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-{[4-(2-fluoro-5-methoxyphenyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(2'-fluoro-5'-methoxybiphenyl-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48410589
• LogD (pH = 7.4): 1.7011199
• Log P: 3.6294153
• 摩尔折射率: 78.333 cm^3
• 极化性: 31.628843 Å^3
• 极化表面积: 21.26 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: 1
• Log P: 3.99
• LOG S: -3.58
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5