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

• ChemBase编号: 648186
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1ccc(cc1)Cn1cnnn1)c1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-5-3-4-6-20(16)25-11-12-27(17(2)13-25)21(28)19-9-7-18(8-10-19)14-26-15-22-23-24-26/h3-10,15,17H,11-14H2,1-2H3
• InChIKey: YXXFWJXQPLLERC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0349586
• LogD (pH = 7.4): 3.0433059
• Log P: 3.0434134
• 摩尔折射率: 123.0276 cm^3
• 极化性: 40.55706 Å^3
• 极化表面积: 67.15 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: 1.73
• LOG S: -3.42
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4