[1-(2-fluorophenyl)propan-2-yl]({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl})amine

• ChemBase编号: 543701
• 分子式: C17H22FN3
• 平均质量: 287.3750832
• 单一同位素质量: 287.17977594
• SMILES: C1(CC1)(Cn1cncc1)CNC(Cc1c(F)cccc1)C
• Canonical SMILES: CC(Cc1ccccc1F)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H22FN3/c1-14(10-15-4-2-3-5-16(15)18)20-11-17(6-7-17)12-21-9-8-19-13-21/h2-5,8-9,13-14,20H,6-7,10-12H2,1H3
• InChIKey: DJCWWTNXXYDFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-fluorophenyl)propan-2-yl]({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl})amine
• IUPAC传统名: [1-(2-fluorophenyl)propan-2-yl]({[1-(imidazol-1-ylmethyl)cyclopropyl]methyl})amine
• 别名: 1-(2-fluorophenyl)-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8972886
• LogD (pH = 7.4): 0.26439953
• Log P: 2.8543687
• 摩尔折射率: 82.4592 cm^3
• 极化性: 31.758432 Å^3
• 极化表面积: 29.85 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.66
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7