3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine

• ChemBase ID: 475537
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2)C
• InChI: InChI=1S/C18H22N4O2S/c1-11(2)8-16-20-17(24-21-16)12-4-3-6-22(10-12)18(23)14-9-15-13(19-14)5-7-25-15/h5,7,9,11-12,19H,3-4,6,8,10H2,1-2H3
• InChIKey: XVMCZMGGPHUHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC Traditional name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• Synonyms: 5-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-4H-thieno[3,2-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.35685
• LogD (pH = 7.4): 3.3554285
• Log P: 3.356868
• Molar Refractivity: 97.8836 cm^3
• Polarizability: 37.500546 Å^3
• Polar Surface Area: 75.02 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: 3.02
• LOG S: -4.39
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4