1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 319574
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2ncccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C18H21N3O3S/c22-18(10-9-16-6-4-5-11-19-16)20-12-14-21(15-13-20)25(23,24)17-7-2-1-3-8-17/h1-8,11H,9-10,12-15H2
• InChIKey: LPEBSLYILDWVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: 1-(phenylsulfonyl)-4-[3-(2-pyridinyl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98963517
• LogD (pH = 7.4): 1.0351795
• Log P: 1.0357946
• Molar Refractivity: 95.0728 cm^3
• Polarizability: 37.679234 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -1.92
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4