5-({[(3-{2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase ID: 565752
• Molecular Formular: C28H38N4O5
• Molecular Mass: 510.62512
• Monoisotopic Mass: 510.28422034
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN(CC1)CCOc1cccc(c1)CN(CC1CCC(=O)N1)C)OC
• InChI: InChI=1S/C28H38N4O5/c1-30(20-22-10-11-26(33)29-22)19-21-6-4-7-23(18-21)37-17-16-31-12-14-32(15-13-31)28(34)27-24(35-2)8-5-9-25(27)36-3/h4-9,18,22H,10-17,19-20H2,1-3H3,(H,29,33)
• InChIKey: HYWNUTJZVLVYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3-{2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({[(3-{2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 5-{[(3-{2-[4-(2,6-dimethoxybenzoyl)-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): -1.9749639
• LogD (pH = 7.4): 0.71144116
• Log P: 1.6970944
• Molar Refractivity: 142.9603 cm^3
• Polarizability: 55.220173 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.7
• LOG S: -1.5
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 9