N-[2-(2,4-difluorophenyl)-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide

• ChemBase ID: 389514
• Molecular Formular: C22H27F2N3O3
• Molecular Mass: 419.4648864
• Monoisotopic Mass: 419.20204818
• SMILES: c1(noc(c1)C)C(=O)N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1noc(c1)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C22H27F2N3O3/c1-4-21(28)26(3)20(12-16-5-6-17(23)13-18(16)24)15-7-9-27(10-8-15)22(29)19-11-14(2)30-25-19/h5-6,11,13,15,20H,4,7-10,12H2,1-3H3
• InChIKey: YRHBQSKJNFAFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• Synonyms: N-(2-(2,4-difluorophenyl)-1-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9943373
• LogD (pH = 7.4): 2.9943376
• Log P: 2.9943376
• Molar Refractivity: 109.7873 cm^3
• Polarizability: 40.699318 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.72
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5