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

• ChemBase ID: 845002
• Molecular Formular: C33H36N4O4
• Molecular Mass: 552.66334
• Monoisotopic Mass: 552.27365565
• SMILES: C1(C(=O)N2CCN(CC2)CCOc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)Oc2c(OC1)cccc2
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C33H36N4O4/c1-35(23-26-10-13-29-27(21-26)5-4-14-34-29)22-25-8-11-28(12-9-25)39-20-19-36-15-17-37(18-16-36)33(38)32-24-40-30-6-2-3-7-31(30)41-32/h2-14,21,32H,15-20,22-24H2,1H3
• InChIKey: NJMAGDXFWMQUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670435
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.05888057
• LogD (pH = 7.4): 2.8163722
• Log P: 4.131421
• Molar Refractivity: 158.1398 cm^3
• Polarizability: 63.076893 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: 5.13
• LOG S: -2.9
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 9