1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 635803
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCN(c3ncccc3C)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H21N7O/c1-15-3-2-8-20-19(15)25-11-9-24(10-12-25)18(27)13-16-4-6-17(7-5-16)26-14-21-22-23-26/h2-8,14H,9-13H2,1H3
• InChIKey: SZTLQOQMKCWETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7581235
• LogD (pH = 7.4): 1.8022064
• Log P: 1.9172742
• 摩尔折射率: 105.6625 cm^3
• 极化性: 38.788597 Å^3
• 极化表面积: 80.04 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: 1.05
• LOG S: -2.75
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4