3-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 676264
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)CC)CCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O4S/c1-2-19-10-8-18-16(19)14-6-4-9-20(12-14)25(23,24)15-7-3-5-13(11-15)17(21)22/h3,5,7-8,10-11,14H,2,4,6,9,12H2,1H3,(H,21,22)
• InChIKey: OQMPTOBLEZVURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 3-[3-(1-ethylimidazol-2-yl)piperidin-1-ylsulfonyl]benzoic acid
• Synonyms: 3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7431724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35423177
• LogD (pH = 7.4): -0.70444286
• Log P: 0.40745246
• Molar Refractivity: 93.9485 cm^3
• Polarizability: 36.47587 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.83
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4