1-[1-(oxolane-3-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase ID: 388823
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: N1(C(=O)C2COCC2)CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1COCC1)Cc1ccccc1
• InChI: InChI=1S/C18H23NO3/c20-17(11-14-5-2-1-3-6-14)15-7-4-9-19(12-15)18(21)16-8-10-22-13-16/h1-3,5-6,15-16H,4,7-13H2
• InChIKey: IWLKNLVRWUHOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(oxolane-3-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[1-(oxolane-3-carbonyl)piperidin-3-yl]-2-phenylethanone
• Synonyms: 2-phenyl-1-[1-(tetrahydro-3-furanylcarbonyl)-3-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395946
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9423916
• LogD (pH = 7.4): 1.9423919
• Log P: 1.9423919
• Molar Refractivity: 84.7559 cm^3
• Polarizability: 32.941757 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -1.94
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4