[(4-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 362170
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: n1c([nH]cc1)CN(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1[nH]ccn1)Cc1ccncc1
• InChI: InChI=1S/C17H17FN4/c18-16-3-1-14(2-4-16)11-22(13-17-20-9-10-21-17)12-15-5-7-19-8-6-15/h1-10H,11-13H2,(H,20,21)
• InChIKey: NGWGAGXBQNKYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)(1H-imidazol-2-ylmethyl)(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.617909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3629438
• LogD (pH = 7.4): 2.2028723
• Log P: 2.2433147
• 摩尔折射率: 84.1672 cm^3
• 极化性: 32.123272 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.89
• LOG S: -0.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6