N-[3-(4-methoxyphenyl)propyl]-6-[(oxan-3-yl)amino]pyridine-3-carboxamide

• ChemBase ID: 559792
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2COCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CCCOC1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-9-6-16(7-10-19)4-2-12-22-21(25)17-8-11-20(23-14-17)24-18-5-3-13-27-15-18/h6-11,14,18H,2-5,12-13,15H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CDGIBADDNKCCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-6-[(oxan-3-yl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)propyl]-6-(oxan-3-ylamino)pyridine-3-carboxamide
• Synonyms: N-[3-(4-methoxyphenyl)propyl]-6-(tetrahydro-2H-pyran-3-ylamino)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.497968
• LogD (pH = 7.4): 2.6140287
• Log P: 2.6157463
• Molar Refractivity: 107.07 cm^3
• Polarizability: 40.210934 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -4.7
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8