(1-methyl-1H-imidazol-2-yl)[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 597901
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ccncc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H22N4O/c1-19-11-8-18-16(19)15(21)14-4-9-20(10-5-14)12-13-2-6-17-7-3-13/h2-3,6-8,11,14-15,21H,4-5,9-10,12H2,1H3
• InChIKey: DWMWTNKMRKVYIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.32871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2367651
• LogD (pH = 7.4): -0.21471749
• Log P: 0.5904324
• 摩尔折射率: 82.5225 cm^3
• 极化性: 31.898705 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: 0.04
• LOG S: 0.54
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4