N-[(1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase ID: 385766
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: N1(C(=O)CN2CC(=CCC2)CNC(=O)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CC(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H27N3O3/c1-12-8-19(9-13(2)22-12)16(21)11-18-6-4-5-15(10-18)7-17-14(3)20/h5,12-13H,4,6-11H2,1-3H3,(H,17,20)/t12-,13+
• InChIKey: AIHYWTWPRBCZPM-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• Synonyms: N-[(1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1765754
• LogD (pH = 7.4): -0.8784753
• Log P: -0.7578813
• Molar Refractivity: 85.863 cm^3
• Polarizability: 33.1526 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -2.91
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4