1-(2-methylfuran-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 737817
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)c(occ1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C25H26N2O3/c1-17-6-3-7-19(14-17)20-8-4-10-22(15-20)26-24(28)21-9-5-12-27(16-21)25(29)23-11-13-30-18(23)2/h3-4,6-8,10-11,13-15,21H,5,9,12,16H2,1-2H3,(H,26,28)
• InChIKey: VUVNDAWEEDNVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylfuran-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylfuran-3-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-(2-methyl-3-furoyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834159
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.435012
• LogD (pH = 7.4): 4.435012
• Log P: 4.435012
• Molar Refractivity: 119.2755 cm^3
• Polarizability: 45.621067 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.7
• LOG S: -6.45
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4