1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidine-4-carboxamide

• ChemBase ID: 827065
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-7-5-6-10-19(16)20(17-8-3-2-4-9-17)15-21(25)24-13-11-18(12-14-24)22(23)26/h2-10,18,20H,11-15H2,1H3,(H2,23,26)
• InChIKey: IIEYACKFFKBTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidine-4-carboxamide
• Synonyms: 1-[3-(2-methylphenyl)-3-phenylpropanoyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.046087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8963845
• LogD (pH = 7.4): 2.8963847
• Log P: 2.8963847
• Molar Refractivity: 103.4711 cm^3
• Polarizability: 39.95243 Å^3
• Polar Surface Area: 63.4 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: 1.53
• LOG S: -3.69
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5