1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 538114
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C16H21N5O3S/c22-16(7-4-8-20-14-17-13-18-20)19-9-11-21(12-10-19)25(23,24)15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2
• InChIKey: WWDJZBSFHNDVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 1-(phenylsulfonyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.04198663
• LogD (pH = 7.4): 0.042228743
• Log P: 0.042231828
• Molar Refractivity: 105.3614 cm^3
• Polarizability: 36.40069 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.35
• LOG S: -3.46
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 5