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

• ChemBase编号: 357215
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)22-11-8-19-17(22)13-21-9-6-18(23,7-10-21)16-5-4-15(3)12-20-16/h4-5,8,11-12,14,23H,6-7,9-10,13H2,1-3H3
• InChIKey: CMTRRMNRWOATMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17090914
• LogD (pH = 7.4): 1.3921306
• Log P: 1.5142988
• 摩尔折射率: 91.6854 cm^3
• 极化性: 35.505985 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.86
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4