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

• ChemBase ID: 842646
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c1-15(25)16-8-10-17(11-9-16)21(26)23-19-6-4-12-24(14-19)13-18-5-2-3-7-20(18)22/h2-3,5,7-11,19H,4,6,12-14H2,1H3,(H,23,26)
• InChIKey: SUCUWWXWBQTJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.466262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0003784
• LogD (pH = 7.4): 2.9146156
• Log P: 2.9565938
• Molar Refractivity: 100.4952 cm^3
• Polarizability: 37.985737 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: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -3.94
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5