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

• ChemBase ID: 715673
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)[nH]c2c(c1)scc2
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C17H20N4OS/c22-17(15-11-16-14(19-15)5-10-23-16)21-7-2-1-3-13(21)4-8-20-9-6-18-12-20/h5-6,9-13,19H,1-4,7-8H2
• InChIKey: SNQQCVJLHYVJKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.80837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5207232
• LogD (pH = 7.4): 1.983428
• Log P: 2.0535693
• Molar Refractivity: 91.4018 cm^3
• Polarizability: 35.58463 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.61
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4