N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-phenoxyacetamide

• ChemBase ID: 348097
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(CC(=CCC1)CNC(=O)COc1ccccc1)CC(=O)N
• Canonical SMILES: O=C(COc1ccccc1)NCC1=CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H21N3O3/c17-15(20)11-19-8-4-5-13(10-19)9-18-16(21)12-22-14-6-2-1-3-7-14/h1-3,5-7H,4,8-12H2,(H2,17,20)(H,18,21)
• InChIKey: IQLZZNXPOGGLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6195543
• LogD (pH = 7.4): -0.39985693
• Log P: -0.3029794
• Molar Refractivity: 84.1196 cm^3
• Polarizability: 32.401764 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -2.91
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7