2-hydroxy-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 699992
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CO)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C16H20N4O2/c21-12-15(22)19-8-1-2-14(11-19)16-18-7-9-20(16)10-13-3-5-17-6-4-13/h3-7,9,14,21H,1-2,8,10-12H2
• InChIKey: HDEWXKZFJQYFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-oxo-2-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.632644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1551622
• LogD (pH = 7.4): -0.2711844
• Log P: -0.23950315
• 摩尔折射率: 82.3516 cm^3
• 极化性: 31.60073 Å^3
• 极化表面积: 71.25 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: -0.59
• LOG S: -0.9
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4