N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-4,4-difluoropiperidine-1-carboxamide

• ChemBase ID: 661001
• Molecular Formular: C17H21F2N3O3
• Molecular Mass: 353.3637464
• Monoisotopic Mass: 353.15509799
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)(F)F)C(=O)NC1CC1
• InChI: InChI=1S/C17H21F2N3O3/c1-25-14-5-2-11(15(23)20-12-3-4-12)10-13(14)21-16(24)22-8-6-17(18,19)7-9-22/h2,5,10,12H,3-4,6-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: IAJMSYGGTQWPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-4,4-difluoropiperidine-1-carboxamide
• IUPAC Traditional name: N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-4,4-difluoropiperidine-1-carboxamide
• Synonyms: N-{5-[(cyclopropylamino)carbonyl]-2-methoxyphenyl}-4,4-difluoropiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.702215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.776696
• LogD (pH = 7.4): 1.7766758
• Log P: 1.7766964
• Molar Refractivity: 88.6432 cm^3
• Polarizability: 32.718777 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -2.51
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4