N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylpyridine-4-carboxamide

• ChemBase ID: 427291
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(c1cc(ncc1)CCC)NCCC1OCCN(C1)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C16H25N3O2/c1-3-4-14-11-13(5-7-17-14)16(20)18-8-6-15-12-19(2)9-10-21-15/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3,(H,18,20)
• InChIKey: FSAOXRQXRSVAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylpyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylpyridine-4-carboxamide
• Synonyms: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-propylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2779045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6779661
• LogD (pH = 7.4): 0.81688356
• Log P: 1.0262353
• Molar Refractivity: 83.3248 cm^3
• Polarizability: 32.092014 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.17
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6