3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 850188
• Molecular Formular: C20H21F3N2O2S
• Molecular Mass: 410.4531496
• Monoisotopic Mass: 410.12758358
• SMILES: N1(C(=O)c2sccc2)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H21F3N2O2S/c21-20(22,23)15-6-8-16(9-7-15)24-18(26)10-5-14-3-1-11-25(13-14)19(27)17-4-2-12-28-17/h2,4,6-9,12,14H,1,3,5,10-11,13H2,(H,24,26)
• InChIKey: TVHIRFWYCGJXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-[1-(thiophene-2-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-[1-(2-thienylcarbonyl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.9
• LOG S: -6.8
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.2805047
• LogD (pH = 7.4): 4.280504
• Log P: 4.2805047
• Molar Refractivity: 103.5517 cm^3
• Polarizability: 37.758396 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.151674
• H Acceptors: 2