3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 761335
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H27FN2O3/c1-14-11-18(23)7-8-20(14)24-21(26)9-6-17-5-4-10-25(13-17)22(27)19-12-15(2)28-16(19)3/h7-8,11-12,17H,4-6,9-10,13H2,1-3H3,(H,24,26)
• InChIKey: OLSXSSWDGZSPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.685266
• LogD (pH = 7.4): 3.685266
• Log P: 3.6852663
• Molar Refractivity: 108.7585 cm^3
• Polarizability: 39.813988 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -6.13
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5