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

• ChemBase ID: 517086
• Molecular Formular: C26H36N4O5S
• Molecular Mass: 516.65284
• Monoisotopic Mass: 516.24064127
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C26H36N4O5S/c1-28(20-22-6-11-26(31)27-22)19-21-4-3-5-24(18-21)35-17-16-29-12-14-30(15-13-29)36(32,33)25-9-7-23(34-2)8-10-25/h3-5,7-10,18,22H,6,11-17,19-20H2,1-2H3,(H,27,31)
• InChIKey: OKZYGSKYPSKZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6785983
• LogD (pH = 7.4): 0.6517857
• Log P: 1.6101562
• Molar Refractivity: 139.5766 cm^3
• Polarizability: 55.14381 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.14
• LOG S: -1.06
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 9