N-[3-(4-methoxyphenyl)propyl]-6-(1,2,3,6-tetrahydropyridin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 535438
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(ncc(C(=O)NCCCc2ccc(cc2)OC)cc1)N1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CCC=CC1
• InChI: InChI=1S/C21H25N3O2/c1-26-19-10-7-17(8-11-19)6-5-13-22-21(25)18-9-12-20(23-16-18)24-14-3-2-4-15-24/h2-3,7-12,16H,4-6,13-15H2,1H3,(H,22,25)
• InChIKey: OOJAZWPNIUXUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-6-(1,2,3,6-tetrahydropyridin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3,6-dihydro-2H-pyridin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: N-[3-(4-methoxyphenyl)propyl]-3,6-dihydro-2H-1,2'-bipyridine-5'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3950198
• LogD (pH = 7.4): 3.475636
• Log P: 3.4767747
• Molar Refractivity: 106.1547 cm^3
• Polarizability: 39.274624 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.06
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7