2-{1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 697842
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(c(ccc2F)F)F)CC1)C(O)(C)C
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C)F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-17(2,26)13-9-24(22-21-13)10-5-7-23(8-6-10)16(25)14-11(18)3-4-12(19)15(14)20/h3-4,9-10,26H,5-8H2,1-2H3
• InChIKey: ZVKGHTZJMULZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8718622
• LogD (pH = 7.4): 1.8718628
• Log P: 1.871863
• Molar Refractivity: 99.8613 cm^3
• Polarizability: 32.59802 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -3.27
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3