3-phenyl-1-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 549086
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)CCc1ccccc1)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C26H28N2O3/c29-24(16-14-21-10-5-2-6-11-21)22-12-7-17-28(19-22)26(30)25-18-23(27-31-25)15-13-20-8-3-1-4-9-20/h1-6,8-11,18,22H,7,12-17,19H2
• InChIKey: GNJPLHOXVGYDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 3-phenyl-1-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}propan-1-one
• Synonyms: 3-phenyl-1-(1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-3-piperidinyl)-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.710463
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8036146
• LogD (pH = 7.4): 4.8036156
• Log P: 4.8036156
• Molar Refractivity: 121.2656 cm^3
• Polarizability: 45.942726 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.15
• LOG S: -6.47
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 8