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

• ChemBase编号: 715754
• 分子式: C19H21N7O3
• 平均质量: 395.41514
• 单一同位素质量: 395.17058757
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(n4nnnc4)cc3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H21N7O3/c1-2-14-11-17(29-22-14)19(28)25-9-7-13(8-10-25)18(27)21-15-3-5-16(6-4-15)26-12-20-23-24-26/h3-6,11-13H,2,7-10H2,1H3,(H,21,27)
• InChIKey: UNSRNVVVVNSZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-ethylisoxazol-5-yl)carbonyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93252677
• LogD (pH = 7.4): 0.93252766
• Log P: 0.93252766
• 摩尔折射率: 109.0618 cm^3
• 极化性: 39.27834 Å^3
• 极化表面积: 119.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.81
• 极化表面积: 119.04 Å^2
• 可自由旋转的化学键: 5