2-[3-(morpholin-4-ylmethyl)phenyl]quinoline

• ChemBase ID: 734022
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: n1c(c2cc(CN3CCOCC3)ccc2)ccc2c1cccc2
• Canonical SMILES: O1CCN(CC1)Cc1cccc(c1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H20N2O/c1-2-7-19-17(5-1)8-9-20(21-19)18-6-3-4-16(14-18)15-22-10-12-23-13-11-22/h1-9,14H,10-13,15H2
• InChIKey: ACCJOZBWLRPFLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(morpholin-4-ylmethyl)phenyl]quinoline
• IUPAC Traditional name: 2-[3-(morpholin-4-ylmethyl)phenyl]quinoline
• Synonyms: 2-[3-(morpholin-4-ylmethyl)phenyl]quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -3.72
• Polar Surface Area: 25.36 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3620162
• LogD (pH = 7.4): 3.7381618
• Log P: 3.8868725
• Molar Refractivity: 92.3607 cm^3
• Polarizability: 38.771057 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3