1-benzyl-4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 725032
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(=O)CN(Cc2ccc(CCC(O)(C)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)13-12-19-8-10-21(11-9-19)16-24-14-15-25(22(26)18-24)17-20-6-4-3-5-7-20/h3-11,27H,12-18H2,1-2H3
• InChIKey: WAKRAWOESSOZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.94
• LOG S: -4.38
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 110.1734 cm^3
• Polarizability: 42.740616 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3098109
• LogD (pH = 7.4): 3.208773
• Log P: 3.2490153