N-({1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase ID: 444418
• Molecular Formular: C21H22ClFN2O2
• Molecular Mass: 388.8629832
• Monoisotopic Mass: 388.13538385
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClFN2O2/c22-19-6-2-1-5-17(19)12-20(26)25-11-3-4-15(14-25)13-24-21(27)16-7-9-18(23)10-8-16/h1-2,5-10,15H,3-4,11-14H2,(H,24,27)
• InChIKey: ONFFPRVEMZCMFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC Traditional name: N-({1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• Synonyms: N-({1-[(2-chlorophenyl)acetyl]-3-piperidinyl}methyl)-4-fluorobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.93
• LOG S: -5.72
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.3845062
• LogD (pH = 7.4): 3.3845065
• Log P: 3.3845065
• Molar Refractivity: 104.2177 cm^3
• Polarizability: 39.51923 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.7629
• H Acceptors: 2