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

• ChemBase ID: 603046
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2[nH]ccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1ccc[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-25-17-9-6-15(7-10-17)4-2-13-22-20(24)16-8-11-19(23-14-16)18-5-3-12-21-18/h3,5-12,14,21H,2,4,13H2,1H3,(H,22,24)
• InChIKey: BBVGLKGGWZQJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1621523
• LogD (pH = 7.4): 3.162873
• Log P: 3.1628823
• Molar Refractivity: 97.7085 cm^3
• Polarizability: 38.56879 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.22
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7