3-(4-methoxy-2-methylbenzoyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine

• ChemBase ID: 702267
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C21H22N2O3S/c1-13-10-15(26-2)5-6-16(13)20(24)14-4-3-8-23(12-14)21(25)18-11-19-17(22-18)7-9-27-19/h5-7,9-11,14,22H,3-4,8,12H2,1-2H3
• InChIKey: YHKWIALYZGRBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-2-methylbenzoyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• IUPAC Traditional name: 3-(4-methoxy-2-methylbenzoyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine
• Synonyms: (4-methoxy-2-methylphenyl)[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.515538
• LogD (pH = 7.4): 3.5140862
• Log P: 3.5155566
• Molar Refractivity: 106.3331 cm^3
• Polarizability: 41.26399 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.88
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4