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

• ChemBase ID: 595807
• Molecular Formular: C12H20N4O3S
• Molecular Mass: 300.3772
• Monoisotopic Mass: 300.12561152
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CCCS(=O)(=O)N
• InChI: InChI=1S/C12H20N4O3S/c13-20(18,19)9-1-2-11(17)16-7-3-10(4-8-16)12-14-5-6-15-12/h5-6,10H,1-4,7-9H2,(H,14,15)(H2,13,18,19)
• InChIKey: RRJDYFPDHRHQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.67409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2329528
• LogD (pH = 7.4): -1.5099628
• Log P: -1.4646966
• Molar Refractivity: 74.537 cm^3
• Polarizability: 29.598711 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: -1.35
• LOG S: -1.55
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5