N-[(3,4-difluorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 690249
• Molecular Formular: C20H22F2N2O3
• Molecular Mass: 376.3970864
• Monoisotopic Mass: 376.15984901
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1cocc1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C20H22F2N2O3/c21-17-5-3-15(10-18(17)22)11-23-19(25)6-4-14-2-1-8-24(12-14)20(26)16-7-9-27-13-16/h3,5,7,9-10,13-14H,1-2,4,6,8,11-12H2,(H,23,25)
• InChIKey: CQLFXFCXQOOOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(3-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6223285
• LogD (pH = 7.4): 2.6223285
• Log P: 2.6223288
• Molar Refractivity: 96.6885 cm^3
• Polarizability: 36.117725 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -4.61
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6