6-(2,5-dihydro-1H-pyrrol-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 380910
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(ncc(C(=O)NCCCc2ccc(cc2)OC)cc1)N1CC=CC1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N1CC=CC1
• InChI: InChI=1S/C20H23N3O2/c1-25-18-9-6-16(7-10-18)5-4-12-21-20(24)17-8-11-19(22-15-17)23-13-2-3-14-23/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,21,24)
• InChIKey: OIFPCFWFRPECFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dihydro-1H-pyrrol-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2,5-dihydropyrrol-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(2,5-dihydro-1H-pyrrol-1-yl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1127124
• LogD (pH = 7.4): 3.1870716
• Log P: 3.1881137
• Molar Refractivity: 101.3997 cm^3
• Polarizability: 37.432045 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: 3.32
• LOG S: -4.5
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7