N-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-2-acetamidobenzamide

• ChemBase ID: 747294
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)NCC2=CCCN(C2)C/C=C/C)c(NC(=O)C)cccc1
• Canonical SMILES: C/C=C/CN1CCC=C(C1)CNC(=O)c1ccccc1NC(=O)C
• InChI: InChI=1S/C19H25N3O2/c1-3-4-11-22-12-7-8-16(14-22)13-20-19(24)17-9-5-6-10-18(17)21-15(2)23/h3-6,8-10H,7,11-14H2,1-2H3,(H,20,24)(H,21,23)/b4-3+
• InChIKey: UFPQQWYLMOTWKS-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-2-acetamidobenzamide
• IUPAC Traditional name: N-({1-[(2E)-but-2-en-1-yl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-2-acetamidobenzamide
• Synonyms: 2-(acetylamino)-N-({1-[(2E)-but-2-en-1-yl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.769303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21940134
• LogD (pH = 7.4): 1.5538641
• Log P: 2.368846
• Molar Refractivity: 100.6204 cm^3
• Polarizability: 36.770824 Å^3
• Polar Surface Area: 61.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.44
• Polar Surface Area: 61.44 Å^2