1-[(3-methoxyphenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 342118
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(cc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCCc1ccc(cc1)C
• InChI: InChI=1S/C24H30N2O3/c1-18-8-10-19(11-9-18)6-4-14-25-24(28)21-12-13-23(27)26(17-21)16-20-5-3-7-22(15-20)29-2/h3,5,7-11,15,21H,4,6,12-14,16-17H2,1-2H3,(H,25,28)
• InChIKey: HSFLZYKXZNBVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[3-(4-methylphenyl)propyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-N-[3-(4-methylphenyl)propyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.639601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.421947
• LogD (pH = 7.4): 3.421947
• Log P: 3.421947
• Molar Refractivity: 114.646 cm^3
• Polarizability: 44.304874 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.73
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7