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

• ChemBase ID: 753209
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2CCOCC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-7-4-16(5-8-19)3-2-12-22-21(25)17-6-9-20(23-15-17)24-18-10-13-27-14-11-18/h4-9,15,18H,2-3,10-14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: MNZVWQOOXLUOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0355074
• LogD (pH = 7.4): 2.1565402
• Log P: 2.1583433
• Molar Refractivity: 107.2908 cm^3
• Polarizability: 40.211 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: 3.26
• LOG S: -4.68
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8