N-{2-[1-(but-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-chlorobenzamide

• ChemBase ID: 554239
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: c1(C(=O)NCCC2=CCCN(C2)CC#CC)c(Cl)cccc1
• Canonical SMILES: CC#CCN1CCC=C(C1)CCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H21ClN2O/c1-2-3-12-21-13-6-7-15(14-21)10-11-20-18(22)16-8-4-5-9-17(16)19/h4-5,7-9H,6,10-14H2,1H3,(H,20,22)
• InChIKey: YZQMQJQJUJWKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(but-2-yn-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}-2-chlorobenzamide
• IUPAC Traditional name: N-{2-[1-(but-2-yn-1-yl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}-2-chlorobenzamide
• Synonyms: N-[2-(1-but-2-yn-1-yl-1,2,5,6-tetrahydropyridin-3-yl)ethyl]-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6076355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7514272
• LogD (pH = 7.4): 2.5239003
• Log P: 3.3204699
• Molar Refractivity: 93.562 cm^3
• Polarizability: 34.755028 Å^3
• Polar Surface Area: 32.34 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: 3.0
• LOG S: -4.07
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6