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

• ChemBase ID: 550352
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: n1(c(CN2CC(CCC(=O)Nc3c(F)cccc3)CCC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C24H27FN4O/c25-21-9-1-2-10-22(21)27-24(30)13-12-19-7-5-15-28(17-19)18-20-8-6-16-29(20)23-11-3-4-14-26-23/h1-4,6,8-11,14,16,19H,5,7,12-13,15,17-18H2,(H,27,30)
• InChIKey: KEHRUARAOKCADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5768722
• LogD (pH = 7.4): 3.310715
• Log P: 4.534186
• Molar Refractivity: 128.3619 cm^3
• Polarizability: 44.549107 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: -5.57
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7