N-(2-chlorophenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 574040
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(Cl)cccc2)ocnc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)C(=O)c1cnco1
• InChI: InChI=1S/C18H20ClN3O3/c19-14-3-1-2-4-15(14)21-17(23)6-5-13-7-9-22(10-8-13)18(24)16-11-20-12-25-16/h1-4,11-13H,5-10H2,(H,21,23)
• InChIKey: AGDKNNBVCUPQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-[1-(1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2-chlorophenyl)-3-[1-(1,3-oxazol-5-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8777579
• LogD (pH = 7.4): 1.8777562
• Log P: 1.8777581
• Molar Refractivity: 96.1568 cm^3
• Polarizability: 35.893024 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.36
• LOG S: -2.15
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5