3-(1-ethyl-1H-imidazol-2-yl)-N-(4-methylphenyl)piperidine-1-carboxamide

• ChemBase编号: 627439
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C2CN(C(=O)Nc3ccc(cc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O/c1-3-21-12-10-19-17(21)15-5-4-11-22(13-15)18(23)20-16-8-6-14(2)7-9-16/h6-10,12,15H,3-5,11,13H2,1-2H3,(H,20,23)
• InChIKey: DIJRHAPTRQFOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-N-(4-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-N-(4-methylphenyl)piperidine-1-carboxamide
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-N-(4-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.792995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1800606
• LogD (pH = 7.4): 2.8198218
• Log P: 2.8488724
• 摩尔折射率: 93.1153 cm^3
• 极化性: 34.752846 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3