1-(pyrazine-2-carbonyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 782511
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(C(=O)c3nccnc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnccn1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H18N8O2/c27-17(22-14-1-3-15(4-2-14)26-12-21-23-24-26)13-5-9-25(10-6-13)18(28)16-11-19-7-8-20-16/h1-4,7-8,11-13H,5-6,9-10H2,(H,22,27)
• InChIKey: SUDCILZVJVAXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrazine-2-carbonyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(pyrazine-2-carbonyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(pyrazin-2-ylcarbonyl)-N-[4-(1H-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.945722
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23341972
• LogD (pH = 7.4): -0.23341942
• Log P: -0.2334194
• 摩尔折射率: 103.8381 cm^3
• 极化性: 37.874344 Å^3
• 极化表面积: 118.79 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: 1
• Log P: -0.9
• LOG S: -2.5
• 极化表面积: 118.79 Å^2
• 可自由旋转的化学键: 4