4-pentanoyl-1-(2-phenylphenyl)piperazin-2-one

• ChemBase ID: 835206
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)CN(C(=O)CCCC)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: CCCCC(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-3-13-20(24)22-14-15-23(21(25)16-22)19-12-8-7-11-18(19)17-9-5-4-6-10-17/h4-12H,2-3,13-16H2,1H3
• InChIKey: SMCLEOHAQXBGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentanoyl-1-(2-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-pentanoyl-1-(2-phenylphenyl)piperazin-2-one
• Synonyms: 1-(2-biphenylyl)-4-pentanoyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289828
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2587886
• LogD (pH = 7.4): 3.2587886
• Log P: 3.2587886
• Molar Refractivity: 98.7332 cm^3
• Polarizability: 39.555897 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.8
• LOG S: -4.9
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5