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

• ChemBase ID: 840872
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H22N4O2S/c1-24-9-8-21-7-5-19-17(21)13-3-2-6-22(12-13)18(23)15-11-16-14(20-15)4-10-25-16/h4-5,7,10-11,13,20H,2-3,6,8-9,12H2,1H3
• InChIKey: UVURNVHYUZECDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1248333
• LogD (pH = 7.4): 1.7541631
• Log P: 1.7834543
• Molar Refractivity: 97.7616 cm^3
• Polarizability: 38.045475 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.77
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5