1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(furan-2-carbonyl)piperazine

• ChemBase ID: 567984
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H27N5O3/c26-19(17-15-25(22-21-17)9-8-16-5-2-1-3-6-16)23-10-12-24(13-11-23)20(27)18-7-4-14-28-18/h4,7,14-16H,1-3,5-6,8-13H2
• InChIKey: FXWYZNVTYOLZMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(furan-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]-4-(furan-2-carbonyl)piperazine
• Synonyms: 1-{[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-furoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.173406
• LogD (pH = 7.4): 2.173406
• Log P: 2.173406
• Molar Refractivity: 115.6239 cm^3
• Polarizability: 39.037167 Å^3
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -4.05
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5