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

• ChemBase编号: 545791
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)cc1
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H21N7O/c1-14-11-18(12-15(2)21-14)24-7-9-25(10-8-24)19(27)16-3-5-17(6-4-16)26-13-20-22-23-26/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: HNUQNXCLSJMDMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8194334
• LogD (pH = 7.4): -0.52010256
• Log P: 1.0919703
• 摩尔折射率: 105.4394 cm^3
• 极化性: 38.49684 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3