1-[(3-fluorophenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 437039
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(cc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCCc1ccc(cc1)C
• InChI: InChI=1S/C23H27FN2O2/c1-17-7-9-18(10-8-17)5-3-13-25-23(28)20-11-12-22(27)26(16-20)15-19-4-2-6-21(24)14-19/h2,4,6-10,14,20H,3,5,11-13,15-16H2,1H3,(H,25,28)
• InChIKey: FHSHSWRHSFLHBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-N-[3-(4-methylphenyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.223842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.72232
• LogD (pH = 7.4): 3.7223203
• Log P: 3.7223203
• Molar Refractivity: 108.3992 cm^3
• Polarizability: 41.438488 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.63
• LOG S: -5.24
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7