3-cyano-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide

• ChemBase ID: 787637
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(CC=C(CNC(=O)c2cc(C#N)ccc2)CC1)C1C=CCCC1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCC1=CCN(CC1)C1CCCC=C1
• InChI: InChI=1S/C20H23N3O/c21-14-17-5-4-6-18(13-17)20(24)22-15-16-9-11-23(12-10-16)19-7-2-1-3-8-19/h2,4-7,9,13,19H,1,3,8,10-12,15H2,(H,22,24)
• InChIKey: GFMDGJDOGOCTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-{[1-(cyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-cyano-N-{[1-(cyclohex-2-en-1-yl)-3,6-dihydro-2H-pyridin-4-yl]methyl}benzamide
• Synonyms: 3-cyano-N-[(1-cyclohex-2-en-1-yl-1,2,3,6-tetrahydropyridin-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29107147
• LogD (pH = 7.4): 1.3748933
• Log P: 2.8126032
• Molar Refractivity: 98.6196 cm^3
• Polarizability: 36.682537 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.07
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 4