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

• ChemBase ID: 546815
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: C(=O)(NCC1=CCCN(C1)CCOCC)C1CCCCC1
• Canonical SMILES: CCOCCN1CCC=C(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-2-21-12-11-19-10-6-7-15(14-19)13-18-17(20)16-8-4-3-5-9-16/h7,16H,2-6,8-14H2,1H3,(H,18,20)
• InChIKey: JCQKRFAXQWKVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.00243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7594567
• LogD (pH = 7.4): 1.013603
• Log P: 1.932411
• Molar Refractivity: 87.245 cm^3
• Polarizability: 33.76776 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -2.99
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7