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

• ChemBase ID: 780833
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(c(c(OC)ccc1)OC)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCC=C(C1)CNC(=O)C
• InChI: InChI=1S/C17H24N2O3/c1-13(20)18-10-14-6-5-9-19(11-14)12-15-7-4-8-16(21-2)17(15)22-3/h4,6-8H,5,9-12H2,1-3H3,(H,18,20)
• InChIKey: KDKCHFOJNYBACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.391425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0699501
• LogD (pH = 7.4): 0.566034
• Log P: 0.91820693
• Molar Refractivity: 87.7897 cm^3
• Polarizability: 33.699165 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.07
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6