1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-(2-phenylethyl)piperidine

• ChemBase ID: 388415
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)nnn(c1)C1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C22H30N4O/c27-22(21-17-26(24-23-21)20-12-5-2-6-13-20)25-16-8-7-11-19(25)15-14-18-9-3-1-4-10-18/h1,3-4,9-10,17,19-20H,2,5-8,11-16H2
• InChIKey: YVUDZUOEFPDLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• IUPAC Traditional name: 1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• Synonyms: 1-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8711796
• LogD (pH = 7.4): 4.8711796
• Log P: 4.8711796
• Molar Refractivity: 118.6132 cm^3
• Polarizability: 41.097836 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -5.95
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5