4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 659675
• Molecular Formular: C22H23F2N3O2
• Molecular Mass: 399.4337264
• Monoisotopic Mass: 399.17583343
• SMILES: c12c(noc1CCN(C2)C1CCN(Cc2occc2)CC1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1noc2c1CN(CC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H23F2N3O2/c23-19-4-3-15(12-20(19)24)22-18-14-27(10-7-21(18)29-25-22)16-5-8-26(9-6-16)13-17-2-1-11-28-17/h1-4,11-12,16H,5-10,13-14H2
• InChIKey: TZNMHSZCVJTRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• Synonyms: 3-(3,4-difluorophenyl)-5-[1-(2-furylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9037896
• LogD (pH = 7.4): 1.6373385
• Log P: 3.1403816
• Molar Refractivity: 106.9918 cm^3
• Polarizability: 41.13122 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -3.26
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 4