N-[3-(3-methylphenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide

• ChemBase ID: 646987
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1(C(=O)CCC=C)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-3-4-13-23(27)26-14-7-11-21(17-26)24(28)25-22-12-6-10-20(16-22)19-9-5-8-18(2)15-19/h3,5-6,8-10,12,15-16,21H,1,4,7,11,13-14,17H2,2H3,(H,25,28)
• InChIKey: PHRKGHVGPYXFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylphenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylphenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-(4-pentenoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5267153
• LogD (pH = 7.4): 4.5267158
• Log P: 4.5267158
• Molar Refractivity: 114.8149 cm^3
• Polarizability: 44.7774 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.48
• LOG S: -6.06
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6