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

• ChemBase ID: 824166
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: n1(c(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C24H27FN4O/c25-22-9-1-2-10-23(22)27-24(30)12-11-19-6-4-14-28(17-19)18-21-8-5-15-29(21)20-7-3-13-26-16-20/h1-3,5,7-10,13,15-16,19H,4,6,11-12,14,17-18H2,(H,27,30)
• InChIKey: AJXFWUWGIBELOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8546666
• LogD (pH = 7.4): 2.689473
• Log P: 3.9397283
• Molar Refractivity: 128.0484 cm^3
• Polarizability: 45.224327 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.72
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7