N-[(2-methylphenyl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 507157
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(C)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1ccccc1C
• InChI: InChI=1S/C23H28N2O2/c1-18-8-5-6-12-20(18)16-24-23(27)21-13-14-22(26)25(17-21)15-7-11-19-9-3-2-4-10-19/h2-6,8-10,12,21H,7,11,13-17H2,1H3,(H,24,27)
• InChIKey: MBJORUZTUUEXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.79681 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.6662445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5796182
• LogD (pH = 7.4): 3.5796185
• Log P: 3.5796185
• Molar Refractivity: 108.1828 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 3.63
• LOG S: -4.48