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

• ChemBase ID: 485110
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)CC1CCC(=O)N1
• InChI: InChI=1S/C27H34N4O5/c1-29(18-22-6-8-26(32)28-22)17-20-3-2-4-23(15-20)34-14-13-30-9-11-31(12-10-30)27(33)21-5-7-24-25(16-21)36-19-35-24/h2-5,7,15-16,22H,6,8-14,17-19H2,1H3,(H,28,32)
• InChIKey: HBUBHJHFCHYVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• Synonyms: 5-{[(3-{2-[4-(1,3-benzodioxol-5-ylcarbonyl)-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): -2.1559484
• LogD (pH = 7.4): 0.6359176
• Log P: 1.6356705
• Molar Refractivity: 135.8008 cm^3
• Polarizability: 52.651627 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.35
• LOG S: -0.94
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 9