1-(3-methoxyphenyl)-4-[3-(3-methoxyphenyl)propanoyl]piperazin-2-one

• ChemBase ID: 678946
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(OC)ccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-18-7-3-5-16(13-18)9-10-20(24)22-11-12-23(21(25)15-22)17-6-4-8-19(14-17)27-2/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: LDLNAINFJQKRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-[3-(3-methoxyphenyl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-[3-(3-methoxyphenyl)propanoyl]piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-[3-(3-methoxyphenyl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297945
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9854561
• LogD (pH = 7.4): 1.9854561
• Log P: 1.9854561
• Molar Refractivity: 102.0174 cm^3
• Polarizability: 39.527775 Å^3
• Polar Surface Area: 59.08 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: 2.66
• LOG S: -4.16
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6