1-ethyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 403844
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCn1c(CN2CCN(CC2)Cc2ncccc2C)nc2c1cccc2
• InChI: InChI=1S/C21H27N5/c1-3-26-20-9-5-4-8-18(20)23-21(26)16-25-13-11-24(12-14-25)15-19-17(2)7-6-10-22-19/h4-10H,3,11-16H2,1-2H3
• InChIKey: IWICJXDFCSGRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-ethyl-2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2918862
• LogD (pH = 7.4): 2.6701012
• Log P: 2.8033648
• 摩尔折射率: 105.5083 cm^3
• 极化性: 42.141155 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -1.72
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5