6-oxo-N-[(3-phenylphenyl)methyl]-1-propylpiperidine-3-carboxamide

• ChemBase ID: 851059
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(c3ccccc3)ccc2)C1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-2-13-24-16-20(11-12-21(24)25)22(26)23-15-17-7-6-10-19(14-17)18-8-4-3-5-9-18/h3-10,14,20H,2,11-13,15-16H2,1H3,(H,23,26)
• InChIKey: PQESLYLHUCVPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[(3-phenylphenyl)methyl]-1-propylpiperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[(3-phenylphenyl)methyl]-1-propylpiperidine-3-carboxamide
• Synonyms: N-(biphenyl-3-ylmethyl)-6-oxo-1-propylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.836676
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1350496
• LogD (pH = 7.4): 3.1350496
• Log P: 3.1350496
• Molar Refractivity: 103.5818 cm^3
• Polarizability: 41.40863 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: 3.17
• LOG S: -4.46
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6