N-[2-chloro-5-(2-methoxyacetamido)phenyl]-4,4-difluoropiperidine-1-carboxamide

• ChemBase ID: 604995
• Molecular Formular: C15H18ClF2N3O3
• Molecular Mass: 361.7715264
• Monoisotopic Mass: 361.10047557
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(NC(=O)COC)ccc1Cl
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)N1CCC(CC1)(F)F)Cl
• InChI: InChI=1S/C15H18ClF2N3O3/c1-24-9-13(22)19-10-2-3-11(16)12(8-10)20-14(23)21-6-4-15(17,18)5-7-21/h2-3,8H,4-7,9H2,1H3,(H,19,22)(H,20,23)
• InChIKey: PUNQLRLBYRPJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(2-methoxyacetamido)phenyl]-4,4-difluoropiperidine-1-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(2-methoxyacetamido)phenyl]-4,4-difluoropiperidine-1-carboxamide
• Synonyms: N-{2-chloro-5-[(methoxyacetyl)amino]phenyl}-4,4-difluoropiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.87002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0621202
• LogD (pH = 7.4): 2.0621064
• Log P: 2.0621202
• Molar Refractivity: 87.1149 cm^3
• Polarizability: 31.966007 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -3.11