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

• ChemBase编号: 852545
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H22N6O/c1-14-7-9-16(10-8-14)25-11-12-26(15(2)13-25)20(27)18-6-4-3-5-17(18)19-21-23-24-22-19/h3-10,15H,11-13H2,1-2H3,(H,21,22,23,24)
• InChIKey: GWQBKJTYZQFFIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.188148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.028532
• LogD (pH = 7.4): 1.6175617
• Log P: 2.7668712
• 摩尔折射率: 118.3006 cm^3
• 极化性: 39.477592 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3