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

• ChemBase ID: 791944
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: c1(cn(c(c1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)C)C(=O)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-16(27)18-12-19(25(2)14-18)15-26-11-5-6-17(13-26)9-10-22(28)24-21-8-4-3-7-20(21)23/h3-4,7-8,12,14,17H,5-6,9-11,13,15H2,1-2H3,(H,24,28)
• InChIKey: UYFJAYSMTXEQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0032026
• LogD (pH = 7.4): 2.6654758
• Log P: 3.0570898
• Molar Refractivity: 110.5112 cm^3
• Polarizability: 41.35441 Å^3
• Polar Surface Area: 54.34 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: 2.0
• LOG S: -3.72
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7