N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(4-methylpiperazin-1-yl)propanamide

• ChemBase ID: 713326
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(c(CNC(=O)CCN2CCN(CC2)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-24-11-13-25(14-12-24)10-8-19(26)23-15-16-5-4-9-22-20(16)27-18-7-3-2-6-17(18)21/h2-7,9H,8,10-15H2,1H3,(H,23,26)
• InChIKey: LGEODGGTDXTEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(4-methylpiperazin-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(4-methylpiperazin-1-yl)propanamide
• Synonyms: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-3-(4-methyl-1-piperazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.584274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0494354
• LogD (pH = 7.4): 0.6809136
• Log P: 1.9132658
• Molar Refractivity: 102.7675 cm^3
• Polarizability: 39.524418 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -1.95