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

• ChemBase ID: 494272
• Molecular Formular: C24H28F3N3O2
• Molecular Mass: 447.4932296
• Monoisotopic Mass: 447.21336181
• SMILES: C(c1ccc(NC(=O)CCC2CN(Cc3ccc(NC(=O)C)cc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H28F3N3O2/c1-17(31)28-21-9-4-19(5-10-21)16-30-14-2-3-18(15-30)6-13-23(32)29-22-11-7-20(8-12-22)24(25,26)27/h4-5,7-12,18H,2-3,6,13-16H2,1H3,(H,28,31)(H,29,32)
• InChIKey: CKNSXZITKYXSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1215968
• LogD (pH = 7.4): 2.7728782
• Log P: 4.248738
• Molar Refractivity: 121.1957 cm^3
• Polarizability: 44.352924 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.51
• LOG S: -6.3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7