2-(3-fluorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 709340
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(F)ccc2)CC1)C(O)(C)C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C18H23FN4O2/c1-18(2,25)16-12-23(21-20-16)15-6-8-22(9-7-15)17(24)11-13-4-3-5-14(19)10-13/h3-5,10,12,15,25H,6-9,11H2,1-2H3
• InChIKey: AJVXHUVMODQGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-(1-{1-[(3-fluorophenyl)acetyl]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): 1.5666237
• LogD (pH = 7.4): 1.5666243
• Log P: 1.5666245
• Molar Refractivity: 103.4799 cm^3
• Polarizability: 35.068962 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.16
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4