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

• ChemBase编号: 513662
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(C(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c2ccccc2)nnnc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-15-7-8-17(21-13-15)20(28)9-11-25(12-10-20)19(27)18(26-14-22-23-24-26)16-5-3-2-4-6-16/h2-8,13-14,18,28H,9-12H2,1H3
• InChIKey: IZBBMPIPWCRYTR-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-phenyl-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-phenyl-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-(5-methylpyridin-2-yl)-1-[phenyl(1H-tetrazol-1-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397591
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9368446
• LogD (pH = 7.4): 1.0537012
• Log P: 1.0554347
• 摩尔折射率: 116.3315 cm^3
• 极化性: 39.448017 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: 1.38
• LOG S: -3.14
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4