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

• ChemBase ID: 547322
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C25H31N3O5/c29-25(21-4-5-23-24(17-21)33-19-32-23)28-8-6-26(7-9-28)12-15-31-22-3-1-2-20(16-22)18-27-10-13-30-14-11-27/h1-5,16-17H,6-15,18-19H2
• InChIKey: LWNLESWRVSYJET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(3-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]morpholine
• Synonyms: 4-(3-{2-[4-(1,3-benzodioxol-5-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.09650982
• LogD (pH = 7.4): 1.9844329
• Log P: 2.1085372
• Molar Refractivity: 124.9162 cm^3
• Polarizability: 48.447144 Å^3
• Polar Surface Area: 63.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.8
• LOG S: -0.33
• Polar Surface Area: 63.71 Å^2
• Rotatable Bonds: 7