5-({methyl[(3-{2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one

• ChemBase ID: 817147
• Molecular Formular: C25H33N5O3
• Molecular Mass: 451.56122
• Monoisotopic Mass: 451.25833994
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)c1cnccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccnc1)CC1CCC(=O)N1
• InChI: InChI=1S/C25H33N5O3/c1-28(19-22-7-8-24(31)27-22)18-20-4-2-6-23(16-20)33-15-14-29-10-12-30(13-11-29)25(32)21-5-3-9-26-17-21/h2-6,9,16-17,22H,7-8,10-15,18-19H2,1H3,(H,27,31)
• InChIKey: JAKJNBCDUKYLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({methyl[(3-{2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-({methyl[(3-{2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]amino}methyl)pyrrolidin-2-one
• Synonyms: 5-{[methyl(3-{2-[4-(3-pyridinylcarbonyl)-1-piperazinyl]ethoxy}benzyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9372234
• LogD (pH = 7.4): -0.19722275
• Log P: 0.7947646
• Molar Refractivity: 127.877 cm^3
• Polarizability: 49.277756 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.45
• LOG S: -0.84
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 9