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

• ChemBase编号: 823881
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c([nH]cc1C)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-12-10-16-15(17-12)11-18-6-2-13(3-7-18)19-8-4-14(20)5-9-19/h10,13-14,20H,2-9,11H2,1H3,(H,16,17)
• InChIKey: PIVNRQKGFUDVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[(4-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.982128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6772285
• LogD (pH = 7.4): -2.9785564
• Log P: -0.6544251
• 摩尔折射率: 80.6494 cm^3
• 极化性: 31.377106 Å^3
• 极化表面积: 55.39 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: 0.09
• LOG S: -0.3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3