3-pentanamido-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]benzamide

• ChemBase ID: 587126
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: N1(C(=O)c2sccc2)CC(NC(=O)c2cc(NC(=O)CCCC)ccc2)CCC1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C22H27N3O3S/c1-2-3-11-20(26)23-17-8-4-7-16(14-17)21(27)24-18-9-5-12-25(15-18)22(28)19-10-6-13-29-19/h4,6-8,10,13-14,18H,2-3,5,9,11-12,15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: QGFQBYCYUPYXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentanamido-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 3-pentanamido-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]benzamide
• Synonyms: 3-(pentanoylamino)-N-[1-(2-thienylcarbonyl)piperidin-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3531048
• LogD (pH = 7.4): 3.3531048
• Log P: 3.3531048
• Molar Refractivity: 115.7869 cm^3
• Polarizability: 43.16504 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -4.84
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7