N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-propanoylpyrrolidine-2-carboxamide

• ChemBase ID: 555178
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: N1(C(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c1-2-18(25)24-12-6-9-16(24)19(26)23-13-14-7-5-11-22-20(14)27-17-10-4-3-8-15(17)21/h3-5,7-8,10-11,16H,2,6,9,12-13H2,1H3,(H,23,26)
• InChIKey: XWHHITCMKVBVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-propanoylpyrrolidine-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-propanoylpyrrolidine-2-carboxamide
• Synonyms: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-propionylprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3742628
• LogD (pH = 7.4): 2.3743167
• Log P: 2.3743174
• Molar Refractivity: 98.2024 cm^3
• Polarizability: 37.716923 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -3.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6