4-(1H-imidazol-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 786289
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1cn(cc1)CC1(CCN(Cc2nc(ccc2)C)CC1)O
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H22N4O/c1-14-3-2-4-15(18-14)11-19-8-5-16(21,6-9-19)12-20-10-7-17-13-20/h2-4,7,10,13,21H,5-6,8-9,11-12H2,1H3
• InChIKey: XJGMAVKGIWBXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1831746
• LogD (pH = 7.4): -0.29163358
• Log P: 0.05856744
• 摩尔折射率: 82.0675 cm^3
• 极化性: 31.826607 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: -0.26
• LOG S: 0.54
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4