1-butyl-4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-2-one

• ChemBase ID: 712011
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-4-5-11-21-12-13-22(15-18(21)23)19(24)17-8-6-7-16(14-17)9-10-20(2,3)25/h6-8,14,25H,4-5,9-13,15H2,1-3H3
• InChIKey: HVZOHLYSEALVFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-2-one
• IUPAC Traditional name: 1-butyl-4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-2-one
• Synonyms: 1-butyl-4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.384751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2050369
• LogD (pH = 7.4): 2.2050369
• Log P: 2.2050369
• Molar Refractivity: 99.7635 cm^3
• Polarizability: 38.12295 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.85