1-(2-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 608387
• Molecular Formular: C14H21F3N6O
• Molecular Mass: 346.3513496
• Monoisotopic Mass: 346.17289398
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)nnn(c1)CCN1CCNCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H21F3N6O/c15-14(16,17)12-2-1-5-23(12)13(24)11-10-22(20-19-11)9-8-21-6-3-18-4-7-21/h10,12,18H,1-9H2
• InChIKey: SQSKXIRWBOXNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.539094
• LogD (pH = 7.4): -1.2167003
• Log P: 0.6074497
• Molar Refractivity: 93.254 cm^3
• Polarizability: 30.323576 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.33
• LOG S: -1.9
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5