6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase ID: 319427
• Molecular Formular: C19H23FN2O3
• Molecular Mass: 346.3959232
• Monoisotopic Mass: 346.16927083
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O3/c1-19(2)11-16(23)10-17(25-19)18(24)22-9-3-4-15(12-22)21-14-7-5-13(20)6-8-14/h5-8,10,15,21H,3-4,9,11-12H2,1-2H3
• InChIKey: SORMMXKJOJEWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC Traditional name: 6-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-2,2-dimethyl-3H-pyran-4-one
• Synonyms: 6-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0035255
• LogD (pH = 7.4): 2.0410492
• Log P: 2.0415494
• Molar Refractivity: 95.4 cm^3
• Polarizability: 35.380062 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.38
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3