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

• ChemBase ID: 563130
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1c(N2CCN(CC2)C)nccc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H27N5O2/c1-14(23-8-4-6-16(23)24)18(25)20-13-15-5-3-7-19-17(15)22-11-9-21(2)10-12-22/h3,5,7,14H,4,6,8-13H2,1-2H3,(H,20,25)
• InChIKey: GNLVAGCEQJHPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1875725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8315115
• LogD (pH = 7.4): -0.14519045
• Log P: 0.16396943
• Molar Refractivity: 97.6999 cm^3
• Polarizability: 37.00446 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.5
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 5