N-[1-(2-phenylethyl)piperidin-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase ID: 839974
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H23N3OS/c24-20(18-13-19-17(22-18)9-12-25-19)21-16-7-4-10-23(14-16)11-8-15-5-2-1-3-6-15/h1-3,5-6,9,12-13,16,22H,4,7-8,10-11,14H2,(H,21,24)
• InChIKey: RPAPAZMDTJQAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7477115
• LogD (pH = 7.4): 2.5189555
• Log P: 3.324665
• Molar Refractivity: 102.4849 cm^3
• Polarizability: 40.231907 Å^3
• Polar Surface Area: 48.13 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: 4.41
• LOG S: -4.95
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5