N-{4-[1-(1-methylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide

• ChemBase编号: 585001
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1cnc(c1c1ccc(cc1)NC(=O)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17(28)25-20-10-8-19(9-11-20)23-22(18-6-4-3-5-7-18)24-16-27(23)21-12-14-26(2)15-13-21/h3-11,16,21H,12-15H2,1-2H3,(H,25,28)
• InChIKey: QMOFGQQKZNTAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(1-methylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[3-(1-methylpiperidin-4-yl)-5-phenylimidazol-4-yl]phenyl}acetamide
• 别名: N-{4-[1-(1-methylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.157921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54072833
• LogD (pH = 7.4): 1.0539957
• Log P: 2.9432704
• 摩尔折射率: 114.0015 cm^3
• 极化性: 45.78642 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4