({3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine

• ChemBase ID: 820894
• Molecular Formular: C33H35N5O2
• Molecular Mass: 533.6633
• Monoisotopic Mass: 533.27907539
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C33H35N5O2/c1-36(23-27-11-7-10-26-12-8-17-34-32(26)27)22-25-9-6-14-29(21-25)40-20-16-28-13-2-5-19-38(28)33(39)30-24-37-18-4-3-15-31(37)35-30/h3-4,6-12,14-15,17-18,21,24,28H,2,5,13,16,19-20,22-23H2,1H3
• InChIKey: HBBHKOAZCVXDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• IUPAC Traditional name: ({3-[2-(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-2-yl)ethoxy]phenyl}methyl)(methyl)(quinolin-8-ylmethyl)amine
• Synonyms: (3-{2-[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-2-piperidinyl]ethoxy}benzyl)methyl(8-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8850328
• LogD (pH = 7.4): 3.6086495
• Log P: 4.881059
• Molar Refractivity: 158.7426 cm^3
• Polarizability: 61.853012 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.69
• LOG S: -6.18
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 9