4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 640361
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(c3n(ccn3)CC)CCC2)cc1)N
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H22N4O3S/c1-2-20-11-9-19-16(20)14-4-3-10-21(12-14)17(22)13-5-7-15(8-6-13)25(18,23)24/h5-9,11,14H,2-4,10,12H2,1H3,(H2,18,23,24)
• InChIKey: IOUIHTQRFRQZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21912469
• LogD (pH = 7.4): 0.8578078
• Log P: 0.8879574
• Molar Refractivity: 95.7707 cm^3
• Polarizability: 36.96532 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.91
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 4