1-(3-methoxyphenyl)-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one

• ChemBase ID: 605809
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1(C(=O)CN(C(=O)COCC2OCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)COCC1CCCO1
• InChI: InChI=1S/C18H24N2O5/c1-23-15-5-2-4-14(10-15)20-8-7-19(11-17(20)21)18(22)13-24-12-16-6-3-9-25-16/h2,4-5,10,16H,3,6-9,11-13H2,1H3
• InChIKey: MKVUPDPIKRSRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.295147
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10868636
• LogD (pH = 7.4): 0.10868635
• Log P: 0.10868636
• Molar Refractivity: 90.9394 cm^3
• Polarizability: 35.491734 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.35
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6