2-(benzyloxy)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase ID: 427276
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: C1(=CCCN(C1)C)CNC(=O)COCc1ccccc1
• Canonical SMILES: CN1CCC=C(C1)CNC(=O)COCc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c1-18-9-5-8-15(11-18)10-17-16(19)13-20-12-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3,(H,17,19)
• InChIKey: CBANUIFLYBAAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(benzyloxy)-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• Synonyms: 2-(benzyloxy)-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.04547441
• Log P: 1.0594279
• Molar Refractivity: 81.3167 cm^3
• Polarizability: 31.197891 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.382626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7208761

供应商提供(Chembridge)

• Log P: 1.29
• LOG S: -2.3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1