2-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide

• ChemBase ID: 487135
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC(=O)N)cc1
• Canonical SMILES: NC(=O)CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C18H25N5O3/c19-15(24)11-21-16-4-3-14(10-20-16)18(26)22-8-5-13(6-9-22)12-23-7-1-2-17(23)25/h3-4,10,13H,1-2,5-9,11-12H2,(H2,19,24)(H,20,21)
• InChIKey: WFDWPFCZCONWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide
• IUPAC Traditional name: 2-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]acetamide
• Synonyms: N~2~-[5-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}carbonyl)pyridin-2-yl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3741564
• LogD (pH = 7.4): -1.2683976
• Log P: -1.2668537
• Molar Refractivity: 98.6226 cm^3
• Polarizability: 36.52472 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.41
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 6