5-acetyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide

• ChemBase ID: 541593
• Molecular Formular: C17H20N2O2S2
• Molecular Mass: 348.4829
• Monoisotopic Mass: 348.09661989
• SMILES: c1(C(=O)NC2CN(Cc3sccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C17H20N2O2S2/c1-12(20)16-8-13(11-23-16)17(21)18-14-4-2-6-19(9-14)10-15-5-3-7-22-15/h3,5,7-8,11,14H,2,4,6,9-10H2,1H3,(H,18,21)
• InChIKey: GOCVKMDCMRDXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[1-(2-thienylmethyl)piperidin-3-yl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0945104
• LogD (pH = 7.4): 2.483187
• Log P: 2.6396546
• Molar Refractivity: 94.0586 cm^3
• Polarizability: 35.699795 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5