N-ethyl-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenoxypropanamide

• ChemBase ID: 405120
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C(=O)(N(CC1=CCN(CC1)C)CC)C(Oc1ccccc1)C
• Canonical SMILES: CCN(C(=O)C(Oc1ccccc1)C)CC1=CCN(CC1)C
• InChI: InChI=1S/C18H26N2O2/c1-4-20(14-16-10-12-19(3)13-11-16)18(21)15(2)22-17-8-6-5-7-9-17/h5-10,15H,4,11-14H2,1-3H3
• InChIKey: NVAWNDRWGXBCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenoxypropanamide
• IUPAC Traditional name: N-ethyl-N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]-2-phenoxypropanamide
• Synonyms: N-ethyl-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]-2-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.25355
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6302509
• LogD (pH = 7.4): 1.1329585
• Log P: 2.175228
• Molar Refractivity: 90.352 cm^3
• Polarizability: 34.874096 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -3.38
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6