1-[2-(4-chlorophenyl)morpholin-4-yl]-2-hydroxyethan-1-one

• ChemBase ID: 719951
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: N1(C(=O)CO)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: OCC(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClNO3/c13-10-3-1-9(2-4-10)11-7-14(5-6-17-11)12(16)8-15/h1-4,11,15H,5-8H2
• InChIKey: CFVFZMMRYHYPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)morpholin-4-yl]-2-hydroxyethanone
• Synonyms: 2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6313305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76960015
• LogD (pH = 7.4): 0.7695999
• Log P: 0.76960015
• Molar Refractivity: 64.1236 cm^3
• Polarizability: 25.086338 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -2.37
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2