1-[(3-fluorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 845124
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c23-20-10-4-8-18(14-20)15-25-16-19(11-12-21(25)26)22(27)24-13-5-9-17-6-2-1-3-7-17/h1-4,6-8,10,14,19H,5,9,11-13,15-16H2,(H,24,27)
• InChIKey: NJZOBRLIKTYNOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-6-oxo-N-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.158683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2088988
• LogD (pH = 7.4): 3.2088988
• Log P: 3.2088988
• Molar Refractivity: 103.358 cm^3
• Polarizability: 39.67544 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: 3.13
• LOG S: -4.67
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7