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

• ChemBase ID: 615038
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(C(=O)N)C)CC(=CCC1)CN(C(=O)/C=C/c1ccccc1)C
• Canonical SMILES: CC(C(=O)N)N1CCC=C(C1)CN(C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-15(19(20)24)22-12-6-9-17(14-22)13-21(2)18(23)11-10-16-7-4-3-5-8-16/h3-5,7-11,15H,6,12-14H2,1-2H3,(H2,20,24)/b11-10+
• InChIKey: QVMOLAZKMBRQDQ-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28714585
• LogD (pH = 7.4): 1.1507981
• Log P: 1.3319893
• Molar Refractivity: 97.9643 cm^3
• Polarizability: 37.075115 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.79
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 6