N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase ID: 313503
• Molecular Formular: C16H20F2N2O3
• Molecular Mass: 326.3384064
• Monoisotopic Mass: 326.14419895
• SMILES: c1(c(c(CNC(=O)CCN2C(=O)CCCC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C16H20F2N2O3/c1-23-12-6-5-11(15(17)16(12)18)10-19-13(21)7-9-20-8-3-2-4-14(20)22/h5-6H,2-4,7-10H2,1H3,(H,19,21)
• InChIKey: QPHJYZBPLRDAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-3-(2-oxopiperidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0725706
• LogD (pH = 7.4): 1.0725706
• Log P: 1.0725707
• Molar Refractivity: 80.7671 cm^3
• Polarizability: 30.58521 Å^3
• Polar Surface Area: 58.64 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: 0.93
• LOG S: -2.37
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6