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

• ChemBase编号: 475168
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H20N6O2/c1-14-2-7-17(20-12-14)19(27)8-10-24(11-9-19)18(26)15-3-5-16(6-4-15)25-13-21-22-23-25/h2-7,12-13,27H,8-11H2,1H3
• InChIKey: NKSXGQFAXUAZKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8379731
• LogD (pH = 7.4): 0.9548299
• Log P: 0.9565633
• 摩尔折射率: 102.6035 cm^3
• 极化性: 38.060265 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: -0.39
• LOG S: -2.83
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3