2-benzyl-N-(4-butylphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 456342
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Nc2ccc(cc2)CCCC)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-3-7-17-10-12-19(13-11-17)24-22(27)25-15-14-23-21(26)20(25)16-18-8-5-4-6-9-18/h4-6,8-13,20H,2-3,7,14-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ZBNRFTXCJYMXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(4-butylphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(4-butylphenyl)-3-oxopiperazine-1-carboxamide
• Synonyms: 2-benzyl-N-(4-butylphenyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5100355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1201725
• LogD (pH = 7.4): 4.1201725
• Log P: 4.1201725
• Molar Refractivity: 108.1827 cm^3
• Polarizability: 41.071587 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.03
• LOG S: -4.45
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6