3-cyano-N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

• ChemBase ID: 663556
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C1(=CCCN(C1)CCOCC)C(NC(=O)c1cc(C#N)ccc1)C
• Canonical SMILES: CCOCCN1CCC=C(C1)C(NC(=O)c1cccc(c1)C#N)C
• InChI: InChI=1S/C19H25N3O2/c1-3-24-11-10-22-9-5-8-18(14-22)15(2)21-19(23)17-7-4-6-16(12-17)13-20/h4,6-8,12,15H,3,5,9-11,14H2,1-2H3,(H,21,23)
• InChIKey: UXPAFKOBKMMDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 3-cyano-N-{1-[1-(2-ethoxyethyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}benzamide
• Synonyms: 3-cyano-N-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.869842
• LogD (pH = 7.4): 0.8919386
• Log P: 1.9457544
• Molar Refractivity: 96.8537 cm^3
• Polarizability: 36.494373 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.65
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 7