1-[4-(morpholin-4-yl)-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethan-1-one

• ChemBase ID: 745568
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(c(N2CCOCC2)ccc(c1)C(=O)C)C1=CCNCC1
• Canonical SMILES: CC(=O)c1ccc(c(c1)C1=CCNCC1)N1CCOCC1
• InChI: InChI=1S/C17H22N2O2/c1-13(20)15-2-3-17(19-8-10-21-11-9-19)16(12-15)14-4-6-18-7-5-14/h2-4,12,18H,5-11H2,1H3
• InChIKey: LAOMFEOVALCPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(morpholin-4-yl)-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(morpholin-4-yl)-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethanone
• Synonyms: 1-[4-morpholin-4-yl-3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethanone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.516762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7549058
• LogD (pH = 7.4): -0.6420347
• Log P: 1.414563
• Molar Refractivity: 86.0809 cm^3
• Polarizability: 32.36707 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -1.58