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

• ChemBase ID: 338049
• Molecular Formular: C29H36N6O3
• Molecular Mass: 516.63454
• Monoisotopic Mass: 516.28488904
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1)CC1CCC(=O)N1
• InChI: InChI=1S/C29H36N6O3/c1-32(21-25-7-10-28(36)31-25)20-23-3-2-4-27(19-23)38-18-17-33-13-15-34(16-14-33)29(37)24-5-8-26(9-6-24)35-12-11-30-22-35/h2-6,8-9,11-12,19,22,25H,7,10,13-18,20-21H2,1H3,(H,31,36)
• InChIKey: YEDWEYDUZXHPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(2-{4-[4-(1H-imidazol-1-yl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[3-(2-{4-[4-(imidazol-1-yl)benzoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[[3-(2-{4-[4-(1H-imidazol-1-yl)benzoyl]-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): -2.5486326
• LogD (pH = 7.4): 0.73453414
• Log P: 1.7756015
• Molar Refractivity: 157.9823 cm^3
• Polarizability: 57.258007 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.35
• LOG S: -2.38
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 10