(3E)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}hex-3-enamide

• ChemBase ID: 756820
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(c2c(CNC(=O)C/C=C/CC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CC/C=C/CC(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O/c1-2-3-4-11-20(25)23-15-18-10-7-13-22-21(18)24-14-12-17-8-5-6-9-19(17)16-24/h3-10,13H,2,11-12,14-16H2,1H3,(H,23,25)/b4-3+
• InChIKey: VTRIJOZSWXCJPC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}hex-3-enamide
• IUPAC Traditional name: (3E)-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}hex-3-enamide
• Synonyms: (3E)-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}hex-3-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.582521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1771622
• LogD (pH = 7.4): 3.817631
• Log P: 3.8393717
• Molar Refractivity: 104.0291 cm^3
• Polarizability: 38.746124 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.24
• LOG S: -4.41
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6