1-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 362919
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(C(=O)N2CCC(CC2)(c2cnccc2)O)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCC(CC1)(O)c1cccnc1)n1cnnn1
• InChI: InChI=1S/C18H18N6O3/c25-16-10-14(24-12-20-21-22-24)3-4-15(16)17(26)23-8-5-18(27,6-9-23)13-2-1-7-19-11-13/h1-4,7,10-12,25,27H,5-6,8-9H2
• InChIKey: DFTBXLJHZIOAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[2-hydroxy-4-(1H-tetrazol-1-yl)benzoyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.000545
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.34788576
• LogD (pH = 7.4): 0.30653396
• Log P: 0.40372625
• 摩尔折射率: 99.9152 cm^3
• 极化性: 36.93382 Å^3
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.84
• LOG S: -1.88
• 极化表面积: 117.26 Å^2
• 可自由旋转的化学键: 3