3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase ID: 496116
• Molecular Formular: C22H25F3N2O2S
• Molecular Mass: 438.5063096
• Monoisotopic Mass: 438.15888371
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H25F3N2O2S/c1-15-9-12-30-20(15)21(29)27-10-7-16(8-11-27)5-6-19(28)26-14-17-3-2-4-18(13-17)22(23,24)25/h2-4,9,12-13,16H,5-8,10-11,14H2,1H3,(H,26,28)
• InChIKey: RWZYBUFELLIGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• Synonyms: 3-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.422877
• LogD (pH = 7.4): 4.422877
• Log P: 4.422877
• Molar Refractivity: 111.7241 cm^3
• Polarizability: 41.32767 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -6.88
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6