2-hydroxy-N-[1-(pyrazin-2-yl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 839382
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: n1(nnnc1)c1cc(c(C(=O)NC2CN(c3nccnc3)CCC2)cc1)O
• Canonical SMILES: O=C(c1ccc(cc1O)n1cnnn1)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C17H18N8O2/c26-15-8-13(25-11-20-22-23-25)3-4-14(15)17(27)21-12-2-1-7-24(10-12)16-9-18-5-6-19-16/h3-6,8-9,11-12,26H,1-2,7,10H2,(H,21,27)
• InChIKey: CJSHWENXVHFBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[1-(pyrazin-2-yl)piperidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[1-(pyrazin-2-yl)piperidin-3-yl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-(1-pyrazin-2-ylpiperidin-3-yl)-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.01467
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9644371
• LogD (pH = 7.4): 0.8722212
• Log P: 0.9658631
• 摩尔折射率: 100.6774 cm^3
• 极化性: 36.580097 Å^3
• 极化表面积: 121.95 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: 7
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.84
• 极化表面积: 121.95 Å^2
• 可自由旋转的化学键: 4