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

• ChemBase ID: 836490
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)c1ocnc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1cnco1
• InChI: InChI=1S/C19H22ClN3O3/c20-16-6-2-1-5-15(16)10-22-18(24)8-7-14-4-3-9-23(12-14)19(25)17-11-21-13-26-17/h1-2,5-6,11,13-14H,3-4,7-10,12H2,(H,22,24)
• InChIKey: FKCHSDOFFZFCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2978945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6626163
• LogD (pH = 7.4): 1.6626165
• Log P: 1.6626165
• Molar Refractivity: 99.134 cm^3
• Polarizability: 37.72232 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.44
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6