N-(furan-3-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 528890
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cocc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1cocc1
• InChI: InChI=1S/C24H25N3O3/c28-23(26-15-19-10-13-30-17-19)14-22-24(29)25-11-12-27(22)16-18-6-8-21(9-7-18)20-4-2-1-3-5-20/h1-10,13,17,22H,11-12,14-16H2,(H,25,29)(H,26,28)
• InChIKey: GEQJYAWLNWVOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-(3-furylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.316177
• LogD (pH = 7.4): 2.4224637
• Log P: 2.4934642
• Molar Refractivity: 114.9456 cm^3
• Polarizability: 45.678627 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.87
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 7