1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 321843
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)Cc2cnccc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-6-4-15(5-7-17)11-18-14-21(9-10-24-18)19(22)12-16-3-2-8-20-13-16/h2-8,13,18H,9-12,14H2,1H3
• InChIKey: OOJSNCCHTSTNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethanone
• Synonyms: 2-(4-methoxybenzyl)-4-(3-pyridinylacetyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6494269
• LogD (pH = 7.4): 1.729314
• Log P: 1.7304609
• Molar Refractivity: 91.3998 cm^3
• Polarizability: 35.59957 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -2.57
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4