(2E)-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-phenylprop-2-enamide

• ChemBase ID: 754722
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N1(CC(=CCC1)CNC(=O)/C=C/c1ccccc1)C1C=CCCC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C21H26N2O/c24-21(14-13-18-8-3-1-4-9-18)22-16-19-10-7-15-23(17-19)20-11-5-2-6-12-20/h1,3-5,8-11,13-14,20H,2,6-7,12,15-17H2,(H,22,24)/b14-13+
• InChIKey: WNJVPKHRZUPINU-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-3-phenylprop-2-enamide
• Synonyms: (2E)-N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.989258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43972394
• LogD (pH = 7.4): 2.1464589
• Log P: 3.4617646
• Molar Refractivity: 102.6437 cm^3
• Polarizability: 38.623737 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -4.7
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5