[2-(isoquinolin-1-yloxy)hex-5-en-1-yl](methyl)(pyridin-3-ylmethyl)amine

• ChemBase ID: 671787
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(nccc2c1cccc2)OC(CN(Cc1cnccc1)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc2c1cccc2)CN(Cc1cccnc1)C
• InChI: InChI=1S/C22H25N3O/c1-3-4-10-20(17-25(2)16-18-8-7-13-23-15-18)26-22-21-11-6-5-9-19(21)12-14-24-22/h3,5-9,11-15,20H,1,4,10,16-17H2,2H3
• InChIKey: JBZVODPBPLLMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(isoquinolin-1-yloxy)hex-5-en-1-yl](methyl)(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(isoquinolin-1-yloxy)hex-5-en-1-yl](methyl)(pyridin-3-ylmethyl)amine
• Synonyms: 2-(isoquinolin-1-yloxy)-N-methyl-N-(pyridin-3-ylmethyl)hex-5-en-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.478958
• LogD (pH = 7.4): 3.2488751
• Log P: 4.2315283
• Molar Refractivity: 105.7917 cm^3
• Polarizability: 42.42313 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.47
• LOG S: -3.24
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 9