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

• ChemBase编号: 553902
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H24N6/c1-22-13-19-21-17(22)11-14-7-9-24(10-8-14)12-18-20-15-5-3-4-6-16(15)23(18)2/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: KDWPQAMQYBHKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-methyl-2-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.85370356
• LogD (pH = 7.4): 0.8161122
• Log P: 1.2238661
• 摩尔折射率: 96.6146 cm^3
• 极化性: 37.31432 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 0.94
• LOG S: -1.36
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4