N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 826708
• Molecular Formular: C19H26F2N2O3
• Molecular Mass: 368.4181464
• Monoisotopic Mass: 368.19114914
• SMILES: N1(CC(C(=O)NCc2c(c(c(cc2)OC)F)F)CCC1)C1CCOCC1
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H26F2N2O3/c1-25-16-5-4-13(17(20)18(16)21)11-22-19(24)14-3-2-8-23(12-14)15-6-9-26-10-7-15/h4-5,14-15H,2-3,6-12H2,1H3,(H,22,24)
• InChIKey: OSHJWKSLQFPOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8051978
• LogD (pH = 7.4): -0.8508062
• Log P: 1.6493129
• Molar Refractivity: 94.919 cm^3
• Polarizability: 36.319893 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.58
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5