1-(2-methylphenyl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-2-one

• ChemBase ID: 591971
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(OCc2ncccc2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C24H25N3O2/c1-19-6-2-3-8-23(19)27-15-14-26(17-24(27)28)16-20-9-11-22(12-10-20)29-18-21-7-4-5-13-25-21/h2-13H,14-18H2,1H3
• InChIKey: JKSRFAUXOQOAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-(2-methylphenyl)-4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-2-one
• Synonyms: 1-(2-methylphenyl)-4-[4-(2-pyridinylmethoxy)benzyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.531208
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.965295
• LogD (pH = 7.4): 3.4520898
• Log P: 3.4634917
• Molar Refractivity: 113.5474 cm^3
• Polarizability: 44.107468 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -3.42
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6