2-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 760783
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)cc1
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(cc1)c1nnn(n1)C)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-15-6-4-5-7-19(15)26-12-13-27(16(2)14-26)21(28)18-10-8-17(9-11-18)20-22-24-25(3)23-20/h4-11,16H,12-14H2,1-3H3
• InChIKey: CJVRAGUXVVBAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 2-methyl-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(2-methylphenyl)piperazine
• 别名: 2-methyl-4-(2-methylphenyl)-1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1624966
• LogD (pH = 7.4): 4.1708493
• Log P: 4.170957
• 摩尔折射率: 133.5166 cm^3
• 极化性: 41.23038 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.82
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3