1-(2-methoxyphenyl)-4-[2-(1H-pyrrol-1-yl)butanoyl]piperazin-2-one

• ChemBase ID: 361629
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)CN(C(=O)C(n2cccc2)CC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)C1)c1ccccc1OC)n1cccc1
• InChI: InChI=1S/C19H23N3O3/c1-3-15(20-10-6-7-11-20)19(24)21-12-13-22(18(23)14-21)16-8-4-5-9-17(16)25-2/h4-11,15H,3,12-14H2,1-2H3
• InChIKey: OBWFYOZHNFADSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[2-(1H-pyrrol-1-yl)butanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[2-(pyrrol-1-yl)butanoyl]piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-[2-(1H-pyrrol-1-yl)butanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.254184
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9336405
• LogD (pH = 7.4): 1.9336405
• Log P: 1.9336405
• Molar Refractivity: 94.4036 cm^3
• Polarizability: 36.562202 Å^3
• Polar Surface Area: 54.78 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: 2.62
• LOG S: -3.93
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5