1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 586110
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1(nnnc1)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C14H18N6O2/c1-11-2-3-12(15-8-11)14(22)4-6-19(7-5-14)13(21)9-20-10-16-17-18-20/h2-3,8,10,22H,4-7,9H2,1H3
• InChIKey: FXVKOYWPFFDDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-(5-methylpyridin-2-yl)-1-(1H-tetrazol-1-ylacetyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9995848
• LogD (pH = 7.4): -0.8827282
• Log P: -0.88099474
• 摩尔折射率: 91.9736 cm^3
• 极化性: 29.915144 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.11
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3