6-oxo-N-[2-(3-phenylpropoxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 639967
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)C1CNC(=O)CC1
• Canonical SMILES: O=C1CCC(CN1)C(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-20-13-12-17(15-22-20)21(25)23-18-10-4-5-11-19(18)26-14-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,24)(H,23,25)
• InChIKey: MWLLZODZLRLAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[2-(3-phenylpropoxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-N-[2-(3-phenylpropoxy)phenyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-N-[2-(3-phenylpropoxy)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.328642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9779449
• LogD (pH = 7.4): 2.97794
• Log P: 2.9779449
• Molar Refractivity: 101.6539 cm^3
• Polarizability: 38.77284 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.75
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7