3-{1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 362623
• Molecular Formular: C22H19F2N3O4
• Molecular Mass: 427.4007664
• Monoisotopic Mass: 427.13436254
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H19F2N3O4/c23-18-6-5-16(9-19(18)24)30-13-17-10-20(26-31-17)22(29)27-8-2-4-15(12-27)21(28)14-3-1-7-25-11-14/h1,3,5-7,9-11,15H,2,4,8,12-13H2
• InChIKey: LUMYUAGGCWGTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 3-{1-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-3-carbonyl}pyridine
• Synonyms: [1-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl](3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843196
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5518942
• LogD (pH = 7.4): 2.5593297
• Log P: 2.5594256
• Molar Refractivity: 107.274 cm^3
• Polarizability: 39.839344 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.44
• LOG S: -4.22
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6