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

• ChemBase编号: 702754
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1nn(cn1)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H20N6O2/c1-12-2-3-13(16-10-12)15(23)5-8-20(9-6-15)14(22)4-7-21-11-17-18-19-21/h2-3,10-11,23H,4-9H2,1H3
• InChIKey: BWAHAQCZUHCWRT-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]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 4-(5-methylpyridin-2-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.76257217
• LogD (pH = 7.4): -0.6457155
• Log P: -0.643982
• 摩尔折射率: 96.673 cm^3
• 极化性: 31.74484 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.36
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4