2-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase编号: 764481
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1(c(ncc1)CC)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CCc1nccn1CC(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-3-18-21-12-15-23(18)16-19(25)22(2)17-20(10-6-4-7-11-20)24-13-8-5-9-14-24/h12,15H,3-11,13-14,16-17H2,1-2H3
• InChIKey: KQWRTLYCLWGQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7948008
• LogD (pH = 7.4): 0.14634487
• Log P: 2.6124952
• 摩尔折射率: 101.7422 cm^3
• 极化性: 39.647446 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.69
• LOG S: -4.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6