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

• ChemBase ID: 861687
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• Synonyms: 4-(hydroxymethyl)-1-[(pyridin-3-yloxy)acetyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7976387
• LogD (pH = 7.4): -1.7328873
• Log P: -1.7319788
• Molar Refractivity: 67.9707 cm^3
• Polarizability: 26.62265 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -1.5
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4