5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]isoquinoline

• ChemBase ID: 548670
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: c1(c2c(cncc2)ccc1)c1ncc(CN2CCOCC2)cc1
• Canonical SMILES: O1CCN(CC1)Cc1ccc(nc1)c1cccc2c1ccnc2
• InChI: InChI=1S/C19H19N3O/c1-2-16-13-20-7-6-17(16)18(3-1)19-5-4-15(12-21-19)14-22-8-10-23-11-9-22/h1-7,12-13H,8-11,14H2
• InChIKey: PAKRKXZWLKJFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]isoquinoline
• IUPAC Traditional name: 5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]isoquinoline
• Synonyms: 5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9944641
• LogD (pH = 7.4): 2.2036788
• Log P: 2.2833498
• Molar Refractivity: 90.5758 cm^3
• Polarizability: 37.81044 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -1.55
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3