1-(1,3-oxazole-5-carbonyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 674083
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: N1(C(=O)c2ocnc2)C(C(=O)Nc2ccc(n3nnnc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cnco1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H17N7O3/c25-16(20-12-4-6-13(7-5-12)24-10-19-21-22-24)14-3-1-2-8-23(14)17(26)15-9-18-11-27-15/h4-7,9-11,14H,1-3,8H2,(H,20,25)
• InChIKey: LGBCZJTYUXVRSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(1,3-oxazole-5-carbonyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(1,3-oxazol-5-ylcarbonyl)-N-[4-(1H-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.075292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1451625
• LogD (pH = 7.4): 0.14516263
• Log P: 0.14516272
• 摩尔折射率: 98.7008 cm^3
• 极化性: 35.69234 Å^3
• 极化表面积: 119.04 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: 7
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.04
• 极化表面积: 119.04 Å^2
• 可自由旋转的化学键: 4