1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 377163
• Molecular Formular: C21H26F3N5O
• Molecular Mass: 421.4592496
• Monoisotopic Mass: 421.20894514
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5O/c22-21(23,24)17-7-4-8-18(13-17)27-9-11-28(12-10-27)20(30)19-15-29(26-25-19)14-16-5-2-1-3-6-16/h4,7-8,13,15-16H,1-3,5-6,9-12,14H2
• InChIKey: SCKLUVHQUFBGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4339557
• LogD (pH = 7.4): 4.434438
• Log P: 4.4344444
• Molar Refractivity: 120.0855 cm^3
• Polarizability: 39.663685 Å^3
• Polar Surface Area: 54.26 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: 3.56
• LOG S: -6.16
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4