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

• ChemBase ID: 697853
• Molecular Formular: C25H33ClN4O4S
• Molecular Mass: 521.07192
• Monoisotopic Mass: 520.19110424
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1cccc(c1)Cl)CC1CCC(=O)N1
• InChI: InChI=1S/C25H33ClN4O4S/c1-28(19-22-8-9-25(31)27-22)18-20-4-2-6-23(16-20)34-15-14-29-10-12-30(13-11-29)35(32,33)24-7-3-5-21(26)17-24/h2-7,16-17,22H,8-15,18-19H2,1H3,(H,27,31)
• InChIKey: IURGGVBAQRWCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3-{2-[4-(3-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({[(3-{2-[4-(3-chlorobenzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 5-{[[3-(2-{4-[(3-chlorophenyl)sulfonyl]-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): -0.89114827
• LogD (pH = 7.4): 1.4146442
• Log P: 2.3718722
• Molar Refractivity: 137.9182 cm^3
• Polarizability: 54.505608 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.78
• LOG S: -1.96
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 9