N-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 819434
• Molecular Formular: C24H22F2N2O2
• Molecular Mass: 408.4404864
• Monoisotopic Mass: 408.16493439
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C24H22F2N2O2/c25-21-11-10-18(13-22(21)26)24(30)28-12-4-5-16(15-28)14-27-23(29)20-9-3-7-17-6-1-2-8-19(17)20/h1-3,6-11,13,16H,4-5,12,14-15H2,(H,27,29)
• InChIKey: PBVOXYLZLGUDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[1-(3,4-difluorobenzoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-{[1-(3,4-difluorobenzoyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9324749
• LogD (pH = 7.4): 3.932475
• Log P: 3.932475
• Molar Refractivity: 112.0281 cm^3
• Polarizability: 42.71831 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.45
• LOG S: -5.85
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4