4-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3-methylpiperazin-2-one

• ChemBase ID: 579591
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(C(=O)NCC1)C)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC1N(CCNC1=O)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-16(20)18-10-11-19(13)12-15-6-4-14(5-7-15)8-9-17(2,3)21/h4-7,13,21H,8-12H2,1-3H3,(H,18,20)
• InChIKey: RLMMRFIYIHIQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6455312
• LogD (pH = 7.4): 1.7906926
• Log P: 1.8696305
• Molar Refractivity: 85.158 cm^3
• Polarizability: 33.129993 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.63
• LOG S: -1.86
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5