1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one

• ChemBase ID: 513161
• Molecular Formular: C26H29FN2O3
• Molecular Mass: 436.5184632
• Monoisotopic Mass: 436.21622102
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC(C1)C(=O)CCc1ccccc1)C
• InChI: InChI=1S/C26H29FN2O3/c1-18-23(28-26(32-18)20-11-12-22(27)25(15-20)31-2)17-29-14-6-9-21(16-29)24(30)13-10-19-7-4-3-5-8-19/h3-5,7-8,11-12,15,21H,6,9-10,13-14,16-17H2,1-2H3
• InChIKey: PVHSBFJZJUPUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3-phenylpropan-1-one
• Synonyms: 1-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-3-phenyl-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.055521
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0754874
• LogD (pH = 7.4): 4.676311
• Log P: 4.98492
• Molar Refractivity: 132.8207 cm^3
• Polarizability: 47.550533 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -5.21
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7