3-(benzenesulfonyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 688934
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S(=O)(=O)(CCC(=O)N1CC(c2ncc[nH]2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O3S/c21-16(8-12-24(22,23)15-6-2-1-3-7-15)20-11-4-5-14(13-20)17-18-9-10-19-17/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,18,19)
• InChIKey: IXUQKCZDVDJYGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzenesulfonyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(benzenesulfonyl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 3-(1H-imidazol-2-yl)-1-[3-(phenylsulfonyl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.004667738
• LogD (pH = 7.4): 0.70862687
• Log P: 0.7513535
• Molar Refractivity: 91.4159 cm^3
• Polarizability: 36.107338 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.5
• LOG S: -2.16
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5