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

• ChemBase ID: 830087
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(CCC(O)(C)C)cc1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)12-11-17-7-9-18(10-8-17)15-22-13-14-23(20(24)16-22)19-5-3-4-6-19/h7-10,19,25H,3-6,11-16H2,1-2H3
• InChIKey: SQIZDDZPUBVFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9639488
• LogD (pH = 7.4): 2.8413396
• Log P: 2.879244
• Molar Refractivity: 101.974 cm^3
• Polarizability: 39.77171 Å^3
• Polar Surface Area: 43.78 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: 2.69
• LOG S: -4.01
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6