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

• ChemBase编号: 861687
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: N1(C(=O)COc2cnccc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C13H18N2O4/c16-10-13(18)3-6-15(7-4-13)12(17)9-19-11-2-1-5-14-8-11/h1-2,5,8,16,18H,3-4,6-7,9-10H2
• InChIKey: ZLQZFPGSHIDTOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7976387
• LogD (pH = 7.4): -1.7328873
• Log P: -1.7319788
• 摩尔折射率: 67.9707 cm^3
• 极化性: 26.62265 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.5
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4