N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylbenzamide

• ChemBase ID: 681293
• Molecular Formular: C20H23FN2O
• Molecular Mass: 326.4078232
• Monoisotopic Mass: 326.17944159
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN2O/c1-15-7-2-4-10-18(15)20(24)22-17-9-6-12-23(14-17)13-16-8-3-5-11-19(16)21/h2-5,7-8,10-11,17H,6,9,12-14H2,1H3,(H,22,24)
• InChIKey: HVUDMFVFFKHEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methylbenzamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2465534
• LogD (pH = 7.4): 3.714048
• Log P: 3.9123676
• Molar Refractivity: 95.1336 cm^3
• Polarizability: 36.01159 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.88
• LOG S: -4.15
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4