2-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 624014
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc2c(n1CC)cccc2)c1n(CC(=O)N2CCNCC2)ccn1
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1CC(=O)N1CCNCC1
• InChI: InChI=1S/C18H22N6O/c1-2-24-15-6-4-3-5-14(15)21-18(24)17-20-9-12-23(17)13-16(25)22-10-7-19-8-11-22/h3-6,9,12,19H,2,7-8,10-11,13H2,1H3
• InChIKey: CBHMXWDRYJERTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-(1-ethyl-1,3-benzodiazol-2-yl)imidazol-1-yl]-1-(piperazin-1-yl)ethanone
• 别名: 1-ethyl-2-[1-(2-oxo-2-piperazin-1-ylethyl)-1H-imidazol-2-yl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.404544
• LogD (pH = 7.4): 0.36837852
• Log P: 0.92997366
• 摩尔折射率: 115.9879 cm^3
• 极化性: 37.711983 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.39
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4