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

• ChemBase ID: 865417
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CN(C(=O)C(OC(C)C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C(OC(C)C)C
• InChI: InChI=1S/C17H24N2O4/c1-12(2)23-13(3)17(21)18-9-10-19(16(20)11-18)14-7-5-6-8-15(14)22-4/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: GIAYPSZMGNWJDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.253323
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0322446
• LogD (pH = 7.4): 1.0322446
• Log P: 1.0322446
• Molar Refractivity: 86.346 cm^3
• Polarizability: 33.654694 Å^3
• Polar Surface Area: 59.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -3.19
• Polar Surface Area: 59.08 Å^2