4-hydroxy-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 464646
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCC(CC2)(c2cnccc2)O)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H21N7O2/c1-14-22-23-24-26(14)17-6-2-5-16(12-17)21-18(27)25-10-7-19(28,8-11-25)15-4-3-9-20-13-15/h2-6,9,12-13,28H,7-8,10-11H2,1H3,(H,21,27)
• InChIKey: QBYODSQXBQHLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.061139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1794002
• LogD (pH = 7.4): 0.23313853
• Log P: 0.23388085
• 摩尔折射率: 106.8363 cm^3
• 极化性: 39.403866 Å^3
• 极化表面积: 109.06 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: -0.06
• LOG S: -3.23
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 3