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

• ChemBase编号: 759612
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(n4nnnc4)ccc3)CCC2)noc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc(c1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H19N7O3/c1-12-8-16(21-28-12)18(27)24-7-3-4-13(10-24)17(26)20-14-5-2-6-15(9-14)25-11-19-22-23-25/h2,5-6,8-9,11,13H,3-4,7,10H2,1H3,(H,20,26)
• InChIKey: GZUWWZIOOMDORK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92193955
• LogD (pH = 7.4): 0.92193943
• Log P: 0.9219396
• 摩尔折射率: 104.5896 cm^3
• 极化性: 37.45337 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: -0.97
• LOG S: -2.46
• 极化表面积: 119.04 Å^2
• 可自由旋转的化学键: 4