2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 519259
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-3-20-22-12-14-23(20)16-21(25)24-13-6-8-18(15-24)10-11-19-9-5-4-7-17(19)2/h4-5,7,9,12,14,18H,3,6,8,10-11,13,15-16H2,1-2H3
• InChIKey: YBANGOFWVJRZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.07
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.7897005
• LogD (pH = 7.4): 3.596888
• Log P: 3.772147
• 摩尔折射率: 101.6291 cm^3
• 极化性: 39.088566 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2