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

• ChemBase编号: 655498
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCN(CCS(=O)(=O)C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-20-18-15(17-19-20)13-3-5-14(6-4-13)16(23)22-9-7-21(8-10-22)11-12-26(2,24)25/h3-6H,7-12H2,1-2H3
• InChIKey: LRLVGBIFCPOEMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.057398587
• LogD (pH = 7.4): 0.034856725
• Log P: 0.036169283
• 摩尔折射率: 121.6255 cm^3
• 极化性: 38.176495 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.49
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5