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

• ChemBase ID: 472227
• Molecular Formular: C22H23F3N2O2
• Molecular Mass: 404.4254296
• Monoisotopic Mass: 404.17116265
• SMILES: C(c1cc(C(=O)C2CN(Cc3ccc(NC(=O)C)cc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O2/c1-15(28)26-20-9-7-16(8-10-20)13-27-11-3-5-18(14-27)21(29)17-4-2-6-19(12-17)22(23,24)25/h2,4,6-10,12,18H,3,5,11,13-14H2,1H3,(H,26,28)
• InChIKey: VDOVRAAWZVZWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)phenyl]acetamide
• Synonyms: N-[4-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.529465 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.350796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4822356
• LogD (pH = 7.4): 3.252418
• Log P: 4.0134587
• Molar Refractivity: 107.4824 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -5.21