[3-(2-phenylethyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-yl]methanol

• ChemBase ID: 510190
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc2c([nH]1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c24-15-21(10-7-16-5-2-1-3-6-16)9-4-11-23(14-21)20(25)18-13-19-17(22-18)8-12-26-19/h1-3,5-6,8,12-13,22,24H,4,7,9-11,14-15H2
• InChIKey: KZONLYWNIHQNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8127365
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5120406
• LogD (pH = 7.4): 3.5105894
• Log P: 3.5120595
• Molar Refractivity: 104.8671 cm^3
• Polarizability: 41.157497 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.28
• LOG S: -4.69
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5