3-(4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide

• ChemBase ID: 825299
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)NCCC)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-2-14-23-22(26)24-15-6-9-20(16-24)21(25)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3,(H,23,26)
• InChIKey: SNAGJZOFBSZGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-(4-phenylbenzoyl)-N-propylpiperidine-1-carboxamide
• Synonyms: 3-(4-biphenylylcarbonyl)-N-propyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.378587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.817007
• LogD (pH = 7.4): 3.8170073
• Log P: 3.8170073
• Molar Refractivity: 104.2865 cm^3
• Polarizability: 41.39232 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.72
• LOG S: -5.83
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3