3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 636236
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(C2CN(C(=O)Nc3c(CC)cccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-17-8-5-6-10-19(17)23-21(27)26-12-7-9-18(16-26)20-22-11-13-25(20)15-14-24(2)3/h5-6,8,10-11,13,18H,4,7,9,12,14-16H2,1-3H3,(H,23,27)
• InChIKey: CCLXIFRKCJVSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-ethylphenyl)piperidine-1-carboxamide
• 别名: 3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-ethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.5325985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5294982
• LogD (pH = 7.4): 1.4259696
• Log P: 2.9552777
• 摩尔折射率: 110.9868 cm^3
• 极化性: 41.806385 Å^3
• 极化表面积: 53.4 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: 2.24
• LOG S: -3.81
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6