1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 617364
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: N1(C(=O)Cc2ccncc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C13H18N2O3/c16-10-13(18)4-1-7-15(9-13)12(17)8-11-2-5-14-6-3-11/h2-3,5-6,16,18H,1,4,7-10H2
• InChIKey: PHXQYMCZOXCUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-(pyridin-4-yl)ethanone
• 别名: 3-(hydroxymethyl)-1-(pyridin-4-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.559789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0704633
• LogD (pH = 7.4): -0.95882404
• Log P: -0.95713955
• 摩尔折射率: 66.5097 cm^3
• 极化性: 25.905432 Å^3
• 极化表面积: 73.66 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: -1.27
• LOG S: 0.05
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3