2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase ID: 794072
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(C(=O)N(Cc1ccc(cc1)C)C(C)C)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1ccc(cc1)C)Cc1cocc1
• InChI: InChI=1S/C22H29N3O3/c1-16(2)25(14-18-6-4-17(3)5-7-18)21(26)12-20-22(27)23-9-10-24(20)13-19-8-11-28-15-19/h4-8,11,15-16,20H,9-10,12-14H2,1-3H3,(H,23,27)
• InChIKey: OPVQGLVPCOLJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(4-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-isopropyl-N-[(4-methylphenyl)methyl]acetamide
• Synonyms: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-(4-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.927308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8287246
• LogD (pH = 7.4): 2.343923
• Log P: 2.3567193
• Molar Refractivity: 108.9147 cm^3
• Polarizability: 42.017685 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.29
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 7