1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 771522
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c[nH]c1C)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H22N4O/c1-12-3-4-15(18-9-12)16(21)5-7-20(8-6-16)11-14-10-17-13(2)19-14/h3-4,9-10,21H,5-8,11H2,1-2H3,(H,17,19)
• InChIKey: SZGXXHSLHUMGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.119366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0323571
• LogD (pH = 7.4): 0.38492957
• Log P: 0.6486099
• 摩尔折射率: 82.2128 cm^3
• 极化性: 31.8248 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: -1.38
• LOG S: 0.54
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3