4-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}pyridine-3-carboxamide

• ChemBase ID: 684692
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: c1(C(=O)NCCC2CN(C3CCOCC3)CCO2)c(ccnc1)C
• Canonical SMILES: O=C(c1cnccc1C)NCCC1OCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-14-2-6-19-12-17(14)18(22)20-7-3-16-13-21(8-11-24-16)15-4-9-23-10-5-15/h2,6,12,15-16H,3-5,7-11,13H2,1H3,(H,20,22)
• InChIKey: BRUOBMYXCVVYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: 4-methyl-N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}pyridine-3-carboxamide
• Synonyms: 4-methyl-N-{2-[4-(tetrahydro-2H-pyran-4-yl)morpholin-2-yl]ethyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2618778
• LogD (pH = 7.4): -0.45423016
• Log P: 0.22436811
• Molar Refractivity: 93.0221 cm^3
• Polarizability: 35.751324 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -3.49
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5