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

• ChemBase ID: 483210
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N1CCC(CC1)c1nnc[nH]1)C
• InChI: InChI=1S/C17H22FN5O/c1-22(2)15(13-5-3-4-6-14(13)18)17(24)23-9-7-12(8-10-23)16-19-11-20-21-16/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,20,21)
• InChIKey: YPCUEJVEGZOLAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(2-fluorophenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.900684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1725957
• LogD (pH = 7.4): 0.65594715
• Log P: 0.70153886
• Molar Refractivity: 91.6705 cm^3
• Polarizability: 34.116627 Å^3
• Polar Surface Area: 65.12 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: 1.36
• LOG S: -2.78
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4