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

• ChemBase编号: 740175
• 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)N2CCN(Cc3c(C)cccc3)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-5-3-4-6-19(16)15-26-11-13-27(14-12-26)21(28)18-9-7-17(8-10-18)20-22-24-25(2)23-20/h3-10H,11-15H2,1-2H3
• InChIKey: UQQOLJSVJISBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-(2-methylbenzyl)-4-[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): 1.863104
• LogD (pH = 7.4): 3.3066077
• Log P: 3.490039
• 摩尔折射率: 133.2119 cm^3
• 极化性: 41.61447 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.62
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4