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

• ChemBase ID: 713496
• Molecular Formular: C28H35FN4O3
• Molecular Mass: 494.6009032
• Monoisotopic Mass: 494.26931922
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)/C=C/c1cccc(c1)F)CC1CCC(=O)N1
• InChI: InChI=1S/C28H35FN4O3/c1-31(21-25-9-10-27(34)30-25)20-23-5-3-7-26(19-23)36-17-16-32-12-14-33(15-13-32)28(35)11-8-22-4-2-6-24(29)18-22/h2-8,11,18-19,25H,9-10,12-17,20-21H2,1H3,(H,30,34)/b11-8+
• InChIKey: XYVRBXIAFKNGQA-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(2-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[3-(2-{4-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[[3-(2-{4-[(2E)-3-(3-fluorophenyl)-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): -1.3303541
• LogD (pH = 7.4): 1.6282439
• Log P: 2.6603966
• Molar Refractivity: 139.996 cm^3
• Polarizability: 53.5584 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -2.75
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 10