1,3-dimethyl-4-({2-[(4-methylphenyl)methoxy]phenyl}methyl)piperazin-2-one

• ChemBase ID: 583560
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C1(=O)C(N(Cc2c(OCc3ccc(cc3)C)cccc2)CCN1C)C
• Canonical SMILES: Cc1ccc(cc1)COc1ccccc1CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C21H26N2O2/c1-16-8-10-18(11-9-16)15-25-20-7-5-4-6-19(20)14-23-13-12-22(3)21(24)17(23)2/h4-11,17H,12-15H2,1-3H3
• InChIKey: QYPHNKKAXCRTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-({2-[(4-methylphenyl)methoxy]phenyl}methyl)piperazin-2-one
• IUPAC Traditional name: 1,3-dimethyl-4-({2-[(4-methylphenyl)methoxy]phenyl}methyl)piperazin-2-one
• Synonyms: 1,3-dimethyl-4-{2-[(4-methylbenzyl)oxy]benzyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7761521
• LogD (pH = 7.4): 3.4869263
• Log P: 3.510498
• Molar Refractivity: 100.9428 cm^3
• Polarizability: 39.106915 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -4.54
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5