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

• ChemBase ID: 385749
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(ccc2)C)C1)CCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-17-6-5-9-19(14-17)15-23-22(26)20-10-11-21(25)24(16-20)13-12-18-7-3-2-4-8-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,23,26)
• InChIKey: CZQPYBFGXMFPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.35
• Polar Surface Area: 49.41 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.693571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1350496
• LogD (pH = 7.4): 3.1350496
• Log P: 3.1350496
• Molar Refractivity: 103.5818 cm^3
• Polarizability: 39.952286 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6