1-(3-benzoylpiperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 703021
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CCc1onc(c1)O
• InChI: InChI=1S/C18H20N2O4/c21-16-11-15(24-19-16)8-9-17(22)20-10-4-7-14(12-20)18(23)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H,19,21)
• InChIKey: KKCPTXYZEJZULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzoylpiperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-(3-benzoylpiperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: {1-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.969507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9734873
• LogD (pH = 7.4): 0.76296544
• Log P: 2.0987606
• Molar Refractivity: 89.3951 cm^3
• Polarizability: 33.649933 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.18
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5