2-[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

• ChemBase编号: 622276
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)C1CN(CCC1)CC)CC(=O)N
• Canonical SMILES: CCN1CCCC(C1)c1n(cnc1c1ccccc1)CC(=O)N
• InChI: InChI=1S/C18H24N4O/c1-2-21-10-6-9-15(11-21)18-17(14-7-4-3-5-8-14)20-13-22(18)12-16(19)23/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H2,19,23)
• InChIKey: HQAGRLMHQIZEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[5-(1-ethylpiperidin-3-yl)-4-phenylimidazol-1-yl]acetamide
• 别名: 2-[5-(1-ethylpiperidin-3-yl)-4-phenyl-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.312637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1155128
• LogD (pH = 7.4): -0.42517647
• Log P: 1.5110931
• 摩尔折射率: 91.9005 cm^3
• 极化性: 36.612995 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.79
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5