3-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]-N-methylpropanamide

• ChemBase ID: 513243
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: N1(C(=O)CN(C(C1)CCCC)CCC(=O)NC)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1CCC(=O)NC)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-3-4-12-22-17-27(24(29)18-26(22)15-14-23(28)25-2)21-13-8-11-20(16-21)19-9-6-5-7-10-19/h5-11,13,16,22H,3-4,12,14-15,17-18H2,1-2H3,(H,25,28)
• InChIKey: GZZKUTRSWCGTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]-N-methylpropanamide
• IUPAC Traditional name: 3-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]-N-methylpropanamide
• Synonyms: 3-[4-(3-biphenylyl)-2-butyl-5-oxo-1-piperazinyl]-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.992759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7548983
• LogD (pH = 7.4): 3.2108097
• Log P: 3.4021854
• Molar Refractivity: 116.2808 cm^3
• Polarizability: 46.612648 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.1
• LOG S: -5.57
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8