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

• ChemBase ID: 693061
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(=O)N(Cc2ccccc2)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-23(2,28)12-11-18-9-6-10-20(15-18)22(27)25-14-13-24(21(26)17-25)16-19-7-4-3-5-8-19/h3-10,15,28H,11-14,16-17H2,1-2H3
• InChIKey: CTOQECGYJXITCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.605611
• LogD (pH = 7.4): 2.605611
• Log P: 2.605611
• Molar Refractivity: 110.5025 cm^3
• Polarizability: 42.186993 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.24
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6