3,5-dimethyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 777046
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(OCC1)CCCC(C)C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-13(2)6-5-7-16-11-20(8-9-22-16)12-17-15(4)18(21)14(3)10-19-17/h10,13,16H,5-9,11-12H2,1-4H3,(H,19,21)
• InChIKey: SQXBAQXNXLPXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3,5-dimethyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1H-pyridin-4-one
• Synonyms: 3,5-dimethyl-2-{[2-(4-methylpentyl)-4-morpholinyl]methyl}-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.470704
• LogD (pH = 7.4): 3.2419844
• Log P: 3.270084
• Molar Refractivity: 91.7891 cm^3
• Polarizability: 35.370544 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -3.2
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 6