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

• ChemBase ID: 378569
• Molecular Formular: C21H20F4N2O2
• Molecular Mass: 408.3893128
• Monoisotopic Mass: 408.14609077
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F4N2O2/c22-18-8-6-15(7-9-18)19(28)26-12-14-3-2-10-27(13-14)20(29)16-4-1-5-17(11-16)21(23,24)25/h1,4-9,11,14H,2-3,10,12-13H2,(H,26,28)
• InChIKey: USSMYJDOSHSGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6781445
• LogD (pH = 7.4): 3.678145
• Log P: 3.678145
• Molar Refractivity: 101.3352 cm^3
• Polarizability: 36.7462 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -6.05
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4