4-[(4-methyl-5-{[(2,2,3,3-tetrafluorocyclobutyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase ID: 848597
• Molecular Formular: C14H20F4N4S
• Molecular Mass: 352.3940128
• Monoisotopic Mass: 352.13448054
• SMILES: n1(c(nnc1SCC1C(C(C1)(F)F)(F)F)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCC2CC(C2(F)F)(F)F)nnc1CC1CCNCC1
• InChI: InChI=1S/C14H20F4N4S/c1-22-11(6-9-2-4-19-5-3-9)20-21-12(22)23-8-10-7-13(15,16)14(10,17)18/h9-10,19H,2-8H2,1H3
• InChIKey: NSYYOYWTXFSNHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methyl-5-{[(2,2,3,3-tetrafluorocyclobutyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(4-methyl-5-{[(2,2,3,3-tetrafluorocyclobutyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]piperidine
• Synonyms: 4-[(4-methyl-5-{[(2,2,3,3-tetrafluorocyclobutyl)methyl]thio}-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1464579
• LogD (pH = 7.4): -0.68912536
• Log P: 2.0854394
• Molar Refractivity: 82.6443 cm^3
• Polarizability: 30.488478 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -1.82
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5