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

• ChemBase编号: 776941
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(nc2c(n1CCCC)cccc2)CN1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: CCCCn1c(CN2CCC(CC2)Cc2nncn2C)nc2c1cccc2
• InChI: InChI=1S/C21H30N6/c1-3-4-11-27-19-8-6-5-7-18(19)23-21(27)15-26-12-9-17(10-13-26)14-20-24-22-16-25(20)2/h5-8,16-17H,3-4,9-15H2,1-2H3
• InChIKey: OKIWELCOTVTVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-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-butyl-2-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-butyl-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): 0.46157014
• LogD (pH = 7.4): 2.1346362
• Log P: 2.547765
• 摩尔折射率: 110.4882 cm^3
• 极化性: 42.84891 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.02
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7