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

• ChemBase ID: 545863
• Molecular Formular: C22H27N3OS
• Molecular Mass: 381.53428
• Monoisotopic Mass: 381.1874835
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)[nH]c2c(c1)scc2
• Canonical SMILES: CN(C(=O)c1cc2c([nH]1)ccs2)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H27N3OS/c1-24(22(26)20-15-21-19(23-20)11-14-27-21)18-10-6-13-25(16-18)12-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,14-15,18,23H,5-6,9-10,12-13,16H2,1H3
• InChIKey: MGMZXVGRERRBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.52
• LOG S: -4.95
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 111.9826 cm^3
• Polarizability: 43.921978 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.843775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0979141
• LogD (pH = 7.4): 2.8038204
• Log P: 3.8898137