1-(4-methyl-1H-imidazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 694646
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H20N4O2/c1-11-3-4-13(17-9-11)16(22)5-7-20(8-6-16)15(21)14-12(2)18-10-19-14/h3-4,9-10,22H,5-8H2,1-2H3,(H,18,19)
• InChIKey: RPICLQWPXMEAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-imidazole-5-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.922265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39796212
• LogD (pH = 7.4): -0.15180454
• Log P: -0.14795978
• 摩尔折射率: 83.0924 cm^3
• 极化性: 31.323822 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.5
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2