4-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}pyridin-1-ium-1-olate

• ChemBase ID: 730862
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H17ClN2O3/c18-16-4-2-1-3-14(16)11-15-12-19(9-10-23-15)17(21)13-5-7-20(22)8-6-13/h1-8,15H,9-12H2
• InChIKey: WMUKPYXONYOSGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{2-[(2-chlorophenyl)methyl]morpholine-4-carbonyl}pyridin-1-ium-1-olate
• Synonyms: 2-(2-chlorobenzyl)-4-(1-oxidoisonicotinoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2518504
• LogD (pH = 7.4): 1.2518544
• Log P: 1.2518545
• Molar Refractivity: 89.0023 cm^3
• Polarizability: 33.396107 Å^3
• Polar Surface Area: 56.48 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: 1.47
• LOG S: -3.83
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 3