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

• ChemBase ID: 663495
• Molecular Formular: C27H38N4O6S
• Molecular Mass: 546.67882
• Monoisotopic Mass: 546.25120596
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C27H38N4O6S/c1-29(20-22-7-10-27(32)28-22)19-21-5-4-6-23(17-21)37-16-15-30-11-13-31(14-12-30)38(33,34)24-8-9-25(35-2)26(18-24)36-3/h4-6,8-9,17-18,22H,7,10-16,19-20H2,1-3H3,(H,28,32)
• InChIKey: MCUFXRCDHYMQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.8208342
• LogD (pH = 7.4): 0.49480757
• Log P: 1.452485
• Molar Refractivity: 146.0398 cm^3
• Polarizability: 57.67762 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.84
• LOG S: -1.0
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 9