1-{6-[3-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one

• ChemBase ID: 502357
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(c2c(cc(c3cc(CN4CCOCC4)ccc3)cc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H26N2O2/c1-17(25)24-9-3-6-21-15-20(7-8-22(21)24)19-5-2-4-18(14-19)16-23-10-12-26-13-11-23/h2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3
• InChIKey: QVYNUINOHCTRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[3-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl}ethanone
• Synonyms: 1-acetyl-6-[3-(morpholin-4-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2257743
• LogD (pH = 7.4): 2.7164204
• Log P: 2.9296012
• Molar Refractivity: 104.7009 cm^3
• Polarizability: 41.68259 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.31
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3