N-{[1-(cyclohex-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-3-cyclopentylpropanamide

• ChemBase ID: 687126
• Molecular Formular: C20H32N2O
• Molecular Mass: 316.48088
• Monoisotopic Mass: 316.25146365
• SMILES: N1(CC(=CCC1)CNC(=O)CCC1CCCC1)C1C=CCCC1
• Canonical SMILES: O=C(NCC1=CCCN(C1)C1CCCC=C1)CCC1CCCC1
• InChI: InChI=1S/C20H32N2O/c23-20(13-12-17-7-4-5-8-17)21-15-18-9-6-14-22(16-18)19-10-2-1-3-11-19/h2,9-10,17,19H,1,3-8,11-16H2,(H,21,23)
• InChIKey: XWZVPHCHLNPISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.140356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.405346
• LogD (pH = 7.4): 2.1211593
• Log P: 3.4044363
• Molar Refractivity: 98.0048 cm^3
• Polarizability: 37.649193 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: 3.42
• LOG S: -4.43
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6