4-(3-methylbutyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase ID: 640758
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N1(C(=O)CN(CC1)CCC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(CCN1CCN(C(=O)C1)c1ccccc1C)C
• InChI: InChI=1S/C16H24N2O/c1-13(2)8-9-17-10-11-18(16(19)12-17)15-7-5-4-6-14(15)3/h4-7,13H,8-12H2,1-3H3
• InChIKey: XHJZUHFCKRSPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-(3-methylbutyl)-1-(2-methylphenyl)piperazin-2-one
• Synonyms: 4-(3-methylbutyl)-1-(2-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.540668
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5691422
• LogD (pH = 7.4): 2.8151278
• Log P: 2.9193354
• Molar Refractivity: 78.9603 cm^3
• Polarizability: 30.673557 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.05
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4