1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase ID: 343288
• Molecular Formular: C17H16Cl2N2O2
• Molecular Mass: 351.22714
• Monoisotopic Mass: 350.05888312
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H16Cl2N2O2/c1-11(22)13-3-5-17(20-9-13)21-6-7-23-16(10-21)12-2-4-14(18)15(19)8-12/h2-5,8-9,16H,6-7,10H2,1H3
• InChIKey: CDCOUELVJIFRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethanone
• Synonyms: 1-{6-[2-(3,4-dichlorophenyl)morpholin-4-yl]pyridin-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.0129 cm^3
• Polarizability: 35.024845 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.070057
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6626472
• LogD (pH = 7.4): 3.787679
• Log P: 3.7895515

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -4.8