1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 604205
• 分子式: C18H18N6O5
• 平均质量: 398.37272
• 单一同位素质量: 398.13386771
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C18H18N6O5/c25-18(24-5-3-11(4-6-24)17-20-22-23-21-17)13-8-27-16(19-13)9-26-12-1-2-14-15(7-12)29-10-28-14/h1-2,7-8,11H,3-6,9-10H2,(H,20,21,22,23)
• InChIKey: PYPDUYCFJATJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-(1H-tetrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 4.371386
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.5255844
• LogD (pH = 7.4): -1.0850914
• Log P: 0.51073843
• 摩尔折射率: 99.9344 cm^3
• 极化性: 37.073906 Å^3
• 极化表面积: 128.49 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: 9
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.43
• 极化表面积: 128.49 Å^2
• 可自由旋转的化学键: 5