3-(2,5-difluorobenzoyl)-1-(oxane-4-carbonyl)piperidine

• ChemBase ID: 328107
• Molecular Formular: C18H21F2NO3
• Molecular Mass: 337.3610464
• Monoisotopic Mass: 337.14894998
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)C1CCOCC1)F
• InChI: InChI=1S/C18H21F2NO3/c19-14-3-4-16(20)15(10-14)17(22)13-2-1-7-21(11-13)18(23)12-5-8-24-9-6-12/h3-4,10,12-13H,1-2,5-9,11H2
• InChIKey: STITXWYXDQLMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorobenzoyl)-1-(oxane-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(2,5-difluorobenzoyl)-1-(oxane-4-carbonyl)piperidine
• Synonyms: (2,5-difluorophenyl)[1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.329548
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.10673
• LogD (pH = 7.4): 2.1067307
• Log P: 2.1067307
• Molar Refractivity: 85.4878 cm^3
• Polarizability: 32.36247 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.89
• LOG S: -2.61
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3