N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

• ChemBase ID: 758854
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(=CCC1)C(NC(=O)C)C
• Canonical SMILES: COc1c(nccc1OC)CN1CCC=C(C1)C(NC(=O)C)C
• InChI: InChI=1S/C17H25N3O3/c1-12(19-13(2)21)14-6-5-9-20(10-14)11-15-17(23-4)16(22-3)7-8-18-15/h6-8,12H,5,9-11H2,1-4H3,(H,19,21)
• InChIKey: CTKKKFUURCVUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide
• IUPAC Traditional name: N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)acetamide
• Synonyms: N-(1-{1-[(3,4-dimethoxypyridin-2-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75265366
• LogD (pH = 7.4): 0.15634009
• Log P: 0.1985814
• Molar Refractivity: 89.5294 cm^3
• Polarizability: 34.64817 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -2.46
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6