N-[4-chloro-3-(propylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide

• ChemBase ID: 405294
• Molecular Formular: C16H20ClF2N3O2
• Molecular Mass: 359.7987064
• Monoisotopic Mass: 359.12121102
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(C(=O)NCCC)c(cc1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C16H20ClF2N3O2/c1-2-7-20-14(23)12-10-11(3-4-13(12)17)21-15(24)22-8-5-16(18,19)6-9-22/h3-4,10H,2,5-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: KHDLRVISPSBMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-3-(propylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• IUPAC Traditional name: N-[4-chloro-3-(propylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
• Synonyms: N-{4-chloro-3-[(propylamino)carbonyl]phenyl}-4,4-difluoropiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.890463
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.952178
• LogD (pH = 7.4): 2.9521768
• Log P: 2.9521782
• Molar Refractivity: 89.0462 cm^3
• Polarizability: 32.831215 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.89
• LOG S: -3.44
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4