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

• ChemBase ID: 574994
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: C(=O)(N1CC(CNC(=O)c2ccc(cc2)F)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C22H23FN2O3/c1-15(26)19-6-2-3-7-20(19)22(28)25-12-4-5-16(14-25)13-24-21(27)17-8-10-18(23)11-9-17/h2-3,6-11,16H,4-5,12-14H2,1H3,(H,24,27)
• InChIKey: JWOBLOVDXXECEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3579435
• LogD (pH = 7.4): 2.357944
• Log P: 2.357944
• Molar Refractivity: 105.7643 cm^3
• Polarizability: 39.326633 Å^3
• Polar Surface Area: 66.48 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: 2.02
• LOG S: -5.2
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5