4-(2-methyl-1H-imidazol-1-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carboxylic acid

• ChemBase ID: 764430
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cc2c([nH]1)ccs2)n1ccnc1C
• InChI: InChI=1S/C17H18N4O3S/c1-11-18-5-8-21(11)17(16(23)24)3-6-20(7-4-17)15(22)13-10-14-12(19-13)2-9-25-14/h2,5,8-10,19H,3-4,6-7H2,1H3,(H,23,24)
• InChIKey: IDPZNOMUDWRPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methylimidazol-1-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.47628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35075825
• LogD (pH = 7.4): -0.7146807
• Log P: -0.38019907
• Molar Refractivity: 92.7213 cm^3
• Polarizability: 36.067474 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.48
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3