5-butyl-4-(3-hydroxypropyl)-1-(3-phenylphenyl)piperazin-2-one

• ChemBase ID: 492409
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: N1(C(=O)CN(C(C1)CCCC)CCCO)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1CCCO)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-2-3-12-22-17-25(23(27)18-24(22)14-8-15-26)21-13-7-11-20(16-21)19-9-5-4-6-10-19/h4-7,9-11,13,16,22,26H,2-3,8,12,14-15,17-18H2,1H3
• InChIKey: QWSWIOKUILEQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-4-(3-hydroxypropyl)-1-(3-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 5-butyl-4-(3-hydroxypropyl)-1-(3-phenylphenyl)piperazin-2-one
• Synonyms: 1-(3-biphenylyl)-5-butyl-4-(3-hydroxypropyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.922505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1681318
• LogD (pH = 7.4): 3.5054784
• Log P: 3.6403136
• Molar Refractivity: 109.9356 cm^3
• Polarizability: 44.201572 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -5.3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8