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

• ChemBase ID: 313289
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H27FN2O2/c1-17(27)20-8-4-6-19(14-20)16-26-13-5-7-18(15-26)11-12-23(28)25-22-10-3-2-9-21(22)24/h2-4,6,8-10,14,18H,5,7,11-13,15-16H2,1H3,(H,25,28)
• InChIKey: NQKJJRGKVFUPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4598306
• LogD (pH = 7.4): 3.2104456
• Log P: 3.8335285
• Molar Refractivity: 110.9782 cm^3
• Polarizability: 41.871735 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7