1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase编号: 688258
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cccc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H21N7O/c1-13-11-15(12-14(2)20-13)25-7-9-26(10-8-25)19(27)17-6-4-3-5-16(17)18-21-23-24-22-18/h3-6,11-12H,7-10H2,1-2H3,(H,21,22,23,24)
• InChIKey: NAWCFPQTUAASSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 4.1332417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7657418
• LogD (pH = 7.4): -1.8794391
• Log P: -2.0220232
• 摩尔折射率: 115.8667 cm^3
• 极化性: 38.50748 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3