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

• ChemBase ID: 497918
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C17H19N3O2/c21-16(12-15-5-1-2-9-19-15)20-10-6-17(22,7-11-20)14-4-3-8-18-13-14/h1-5,8-9,13,22H,6-7,10-12H2
• InChIKey: MFPXZLUYOMDDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7855625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.086494766
• LogD (pH = 7.4): 0.16711439
• Log P: 0.16821052
• Molar Refractivity: 82.5219 cm^3
• Polarizability: 32.10802 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -1.14
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3