N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 548205
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C2NC(=O)CC2)cccn1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H27N5O2/c1-16-5-2-3-7-19(16)26-11-13-27(14-12-26)21-17(6-4-10-23-21)15-24-22(29)18-8-9-20(28)25-18/h2-7,10,18H,8-9,11-15H2,1H3,(H,24,29)(H,25,28)
• InChIKey: SFWRUPVFQXJVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-5-oxoprolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3052639
• LogD (pH = 7.4): 1.9649106
• Log P: 1.988027
• Molar Refractivity: 113.5943 cm^3
• Polarizability: 42.444546 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -3.26
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5