1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 529991
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(=O)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)ccn1C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-20-8-5-15(13-16(20)22)17(23)19-14-18(6-3-2-4-7-18)21-9-11-24-12-10-21/h5,8,13H,2-4,6-7,9-12,14H2,1H3,(H,19,23)
• InChIKey: IVPSXEKIBGESCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-oxopyridine-4-carboxamide
• Synonyms: 1-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.615069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3153802
• LogD (pH = 7.4): 0.29542023
• Log P: 0.6155086
• Molar Refractivity: 93.6575 cm^3
• Polarizability: 35.860207 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: 0.04
• LOG S: -2.98
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4