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

• ChemBase ID: 682757
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(CC(=CCC1)CC(NC(=O)/C=C/c1ccccc1)C)CC(=O)N
• Canonical SMILES: CC(CC1=CCCN(C1)CC(=O)N)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-15(12-17-8-5-11-22(13-17)14-18(20)23)21-19(24)10-9-16-6-3-2-4-7-16/h2-4,6-10,15H,5,11-14H2,1H3,(H2,20,23)(H,21,24)/b10-9+
• InChIKey: WZACJMUUUIIBJW-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.700484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47575927
• LogD (pH = 7.4): 1.0248036
• Log P: 1.2447852
• Molar Refractivity: 97.7475 cm^3
• Polarizability: 37.07512 Å^3
• Polar Surface Area: 75.43 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: 1.88
• LOG S: -3.19
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7