1-[(4-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 402879
• Molecular Formular: C21H22ClFN2O2
• Molecular Mass: 388.8629832
• Monoisotopic Mass: 388.13538385
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(F)cccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCc1ccccc1F
• InChI: InChI=1S/C21H22ClFN2O2/c22-18-8-5-15(6-9-18)13-25-14-17(7-10-20(25)26)21(27)24-12-11-16-3-1-2-4-19(16)23/h1-6,8-9,17H,7,10-14H2,(H,24,27)
• InChIKey: WJAGKMVACVELCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-[2-(2-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.402972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3683748
• LogD (pH = 7.4): 3.3683748
• Log P: 3.3683748
• Molar Refractivity: 103.5618 cm^3
• Polarizability: 39.725853 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -4.88
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6