N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 752132
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C1CCOCC1
• InChI: InChI=1S/C25H30N2O4/c1-30-23-6-2-4-20(16-23)18-7-9-22(10-8-18)26-24(28)21-5-3-13-27(17-21)25(29)19-11-14-31-15-12-19/h2,4,6-10,16,19,21H,3,5,11-15,17H2,1H3,(H,26,28)
• InChIKey: UXSXALNTEWHGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.990943
• LogD (pH = 7.4): 2.9909437
• Log P: 2.9909437
• Molar Refractivity: 121.1146 cm^3
• Polarizability: 47.52788 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.86
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4