5-({[(3-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 780478
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C27H36N4O4/c1-29(20-23-8-11-26(32)28-23)19-21-4-3-5-25(18-21)35-17-16-30-12-14-31(15-13-30)27(33)22-6-9-24(34-2)10-7-22/h3-7,9-10,18,23H,8,11-17,19-20H2,1-2H3,(H,28,32)
• InChIKey: DDMZPDNDJPOUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({[(3-{2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 5-{[(3-{2-[4-(4-methoxybenzoyl)-1-piperazinyl]ethoxy}benzyl)(methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9683934
• LogD (pH = 7.4): 0.8506869
• Log P: 1.8547658
• Molar Refractivity: 136.4971 cm^3
• Polarizability: 52.690445 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.68
• LOG S: -1.33
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 9