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

• ChemBase ID: 775023
• Molecular Formular: C28H35ClN4O3
• Molecular Mass: 511.0555
• Monoisotopic Mass: 510.23976868
• SMILES: N1(C(=O)/C=C/c2c(Cl)cccc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)/C=C/c1ccccc1Cl)CC1CCC(=O)N1
• InChI: InChI=1S/C28H35ClN4O3/c1-31(21-24-10-11-27(34)30-24)20-22-5-4-7-25(19-22)36-18-17-32-13-15-33(16-14-32)28(35)12-9-23-6-2-3-8-26(23)29/h2-9,12,19,24H,10-11,13-18,20-21H2,1H3,(H,30,34)/b12-9+
• InChIKey: FVEMVKSUDIBGBZ-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86901134
• LogD (pH = 7.4): 2.0895867
• Log P: 3.1217391
• Molar Refractivity: 144.5844 cm^3
• Polarizability: 55.772514 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.26
• LOG S: -2.92
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 10