N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 431640
• Molecular Formular: C23H27ClN2O2
• Molecular Mass: 398.92568
• Monoisotopic Mass: 398.17610579
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(Cl)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1ccccc1Cl
• InChI: InChI=1S/C23H27ClN2O2/c24-21-11-5-4-10-19(21)14-15-25-23(28)20-12-13-22(27)26(17-20)16-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,20H,6,9,12-17H2,(H,25,28)
• InChIKey: XOYRBGHVTWXUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[2-(2-chlorophenyl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.075285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9589026
• LogD (pH = 7.4): 3.9589028
• Log P: 3.9589028
• Molar Refractivity: 112.7014 cm^3
• Polarizability: 43.729282 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -5.14
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8