1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one

• ChemBase ID: 601210
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C20H27N3O4/c1-20(8-6-17(24)21-20)9-7-18(25)23-11-10-22(19(26)14-23)13-15-4-3-5-16(12-15)27-2/h3-5,12H,6-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: LTQGUDHWJPTTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-[3-(2-methyl-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-[3-(2-methyl-5-oxo-2-pyrrolidinyl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08152923
• LogD (pH = 7.4): -0.08152912
• Log P: -0.08152906
• Molar Refractivity: 100.5279 cm^3
• Polarizability: 38.984272 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -0.66
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5