1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 625440
• Molecular Formular: C14H16ClN5O
• Molecular Mass: 305.76274
• Monoisotopic Mass: 305.10433784
• SMILES: C(=O)(N1CCN(c2c(Cl)cccc2)CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1Cl)Cn1cncn1
• InChI: InChI=1S/C14H16ClN5O/c15-12-3-1-2-4-13(12)18-5-7-19(8-6-18)14(21)9-20-11-16-10-17-20/h1-4,10-11H,5-9H2
• InChIKey: RBWNHOQYYVQFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: 1-(2-chlorophenyl)-4-(1H-1,2,4-triazol-1-ylacetyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1750556
• LogD (pH = 7.4): 1.1752609
• Log P: 1.1752635
• Molar Refractivity: 93.1891 cm^3
• Polarizability: 30.435743 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.26
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3