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

• ChemBase编号: 549097
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc2c(n1C)cccc2)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H23N5/c1-15-6-5-9-20-19(15)24-12-10-23(11-13-24)14-18-21-16-7-3-4-8-17(16)22(18)2/h3-9H,10-14H2,1-2H3
• InChIKey: WNGYHHQXULKVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-1,3-benzodiazole
• 别名: 1-methyl-2-{[4-(3-methyl-2-pyridinyl)-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): 1.5908395
• LogD (pH = 7.4): 3.064394
• Log P: 3.1261895
• 摩尔折射率: 97.4813 cm^3
• 极化性: 38.04932 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.5
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3