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

• ChemBase ID: 657138
• Molecular Formular: C28H36N4O5
• Molecular Mass: 508.60924
• Monoisotopic Mass: 508.26857027
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1ccc2c(c1)OCO2)CC1CCC(=O)N1
• InChI: InChI=1S/C28H36N4O5/c1-30(19-23-6-8-27(33)29-23)18-22-3-2-4-24(15-22)35-14-13-31-9-11-32(12-10-31)28(34)17-21-5-7-25-26(16-21)37-20-36-25/h2-5,7,15-16,23H,6,8-14,17-20H2,1H3,(H,29,33)
• InChIKey: DZSUHIUYXKEVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(2-{4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[3-(2-{4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[(3-{2-[4-(1,3-benzodioxol-5-ylacetyl)-1-piperazinyl]ethoxy}benzyl)(methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3410788
• LogD (pH = 7.4): 0.59010416
• Log P: 1.6158359
• Molar Refractivity: 139.8522 cm^3
• Polarizability: 54.70298 Å^3
• Polar Surface Area: 83.58 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: 2.24
• LOG S: -0.82
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 10