4-(5-methylpyridin-2-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 824237
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H20N6O2/c1-13-6-7-16(20-12-13)19(27)8-10-25(11-9-19)18(26)15-5-3-2-4-14(15)17-21-23-24-22-17/h2-7,12,27H,8-11H2,1H3,(H,21,22,23,24)
• InChIKey: VFXMZBHFNRRXKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5066404
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0154456915
• LogD (pH = 7.4): -0.40308103
• Log P: 0.25346738
• 摩尔折射率: 113.0308 cm^3
• 极化性: 38.070847 Å^3
• 极化表面积: 107.89 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: 2
• Log P: -0.39
• LOG S: -2.83
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 3