4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 687056
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCCS(=O)(=O)N
• InChI: InChI=1S/C12H20N4O3S/c13-20(18,19)8-2-4-11(17)16-7-1-3-10(9-16)12-14-5-6-15-12/h5-6,10H,1-4,7-9H2,(H,14,15)(H2,13,18,19)
• InChIKey: RSIXARRKRQYZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.672359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0648108
• LogD (pH = 7.4): -1.3515351
• Log P: -1.3087891
• Molar Refractivity: 74.383 cm^3
• Polarizability: 29.598625 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.3
• LOG S: -1.59
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5