[(4-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase ID: 518466
• Molecular Formular: C32H34N4O4
• Molecular Mass: 538.63676
• Monoisotopic Mass: 538.25800559
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H34N4O4/c1-34(22-25-6-10-29-26(19-25)3-2-12-33-29)21-24-4-8-28(9-5-24)38-18-17-35-13-15-36(16-14-35)32(37)27-7-11-30-31(20-27)40-23-39-30/h2-12,19-20H,13-18,21-23H2,1H3
• InChIKey: DUILZCRUMDNRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC Traditional name: [(4-{2-[4-(2H-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• Synonyms: (4-{2-[4-(1,3-benzodioxol-5-ylcarbonyl)-1-piperazinyl]ethoxy}benzyl)methyl(6-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.13499194
• LogD (pH = 7.4): 2.8939002
• Log P: 4.2091656
• Molar Refractivity: 154.3756 cm^3
• Polarizability: 61.00621 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.25
• LOG S: -3.03
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 9