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

• ChemBase ID: 373399
• Molecular Formular: C29H40N4O4
• Molecular Mass: 508.6523
• Monoisotopic Mass: 508.30495578
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C
• InChI: InChI=1S/C29H40N4O4/c1-31(22-25-11-12-28(34)30-25)21-23-6-5-8-26(20-23)37-19-18-32-14-16-33(17-15-32)29(35)13-10-24-7-3-4-9-27(24)36-2/h3-9,20,25H,10-19,21-22H2,1-2H3,(H,30,34)
• InChIKey: ZDQWYWMWEACQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(2-{4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[3-(2-{4-[3-(2-methoxyphenyl)propanoyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[[3-(2-{4-[3-(2-methoxyphenyl)propanoyl]-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): -1.6602764
• LogD (pH = 7.4): 1.2568663
• Log P: 2.2794998
• Molar Refractivity: 145.1495 cm^3
• Polarizability: 56.590195 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.89
• LOG S: -1.68
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 11