1-(3,5-dimethylphenyl)-4-(oxolan-3-ylmethyl)piperazin-2-one

• ChemBase ID: 406125
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)CN(CC2COCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)CC1CCOC1
• InChI: InChI=1S/C17H24N2O2/c1-13-7-14(2)9-16(8-13)19-5-4-18(11-17(19)20)10-15-3-6-21-12-15/h7-9,15H,3-6,10-12H2,1-2H3
• InChIKey: NVGJHFXHSXOACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-4-(oxolan-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-4-(oxolan-3-ylmethyl)piperazin-2-one
• Synonyms: 1-(3,5-dimethylphenyl)-4-(tetrahydrofuran-3-ylmethyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.541414
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.443936
• LogD (pH = 7.4): 1.725506
• Log P: 1.8406135
• Molar Refractivity: 84.173 cm^3
• Polarizability: 32.38669 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.96
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3