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

• ChemBase ID: 842823
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H24N4OS/c25-20(17-12-18-16(22-17)6-11-26-18)23-8-4-15(5-9-23)19-21-7-10-24(19)13-14-2-1-3-14/h6-7,10-12,14-15,22H,1-5,8-9,13H2
• InChIKey: DSFLTMHHDQSGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8136835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2192976
• LogD (pH = 7.4): 2.8676834
• Log P: 2.8996682
• Molar Refractivity: 103.4151 cm^3
• Polarizability: 40.298615 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: 2.53
• LOG S: -4.05
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4