1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 657390
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c25-20(19-15-24(22-21-19)18-9-5-2-6-10-18)23-13-11-17(12-14-23)16-7-3-1-4-8-16/h1,3-4,7-8,11,15,18H,2,5-6,9-10,12-14H2
• InChIKey: WIGWLWOCFQTCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-4-phenyl-3,6-dihydro-2H-pyridine
• Synonyms: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6635938
• LogD (pH = 7.4): 3.6635938
• Log P: 3.6635938
• Molar Refractivity: 110.314 cm^3
• Polarizability: 37.245636 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -3.62
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3