2-chloro-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 463350
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: N1(CC(=CCC1)CNC(=O)c1cc(ncc1)Cl)C1C=CCCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)NCC1=CCCN(C1)C1CCCC=C1
• InChI: InChI=1S/C18H22ClN3O/c19-17-11-15(8-9-20-17)18(23)21-12-14-5-4-10-22(13-14)16-6-2-1-3-7-16/h2,5-6,8-9,11,16H,1,3-4,7,10,12-13H2,(H,21,23)
• InChIKey: LHUVWGQDBDHUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-{[1-(cyclohex-2-en-1-yl)-5,6-dihydro-2H-pyridin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: 2-chloro-N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39943013
• LogD (pH = 7.4): 1.3290777
• Log P: 2.5630565
• Molar Refractivity: 96.6072 cm^3
• Polarizability: 35.878147 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -3.99
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4