N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine

• ChemBase编号: 379660
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: c1(c(nc([nH]1)CNC1CCN(CC1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H24FN5/c1-27-11-8-17(9-12-27)24-14-19-25-20(15-5-4-6-16(22)13-15)21(26-19)18-7-2-3-10-23-18/h2-7,10,13,17,24H,8-9,11-12,14H2,1H3,(H,25,26)
• InChIKey: JUGQBROBISLFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.936833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8958344
• LogD (pH = 7.4): 0.4474768
• Log P: 2.2965357
• 摩尔折射率: 104.5043 cm^3
• 极化性: 43.057266 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.7
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5