N-(6-cyanopyridin-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 350626
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCC2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C17H22N6O2/c18-11-14-3-4-15(12-19-14)20-17(25)23-9-7-21(8-10-23)13-16(24)22-5-1-2-6-22/h3-4,12H,1-2,5-10,13H2,(H,20,25)
• InChIKey: KVYFSRPRVMXSNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-cyanopyridin-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(6-cyanopyridin-3-yl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carboxamide
• Synonyms: N-(6-cyanopyridin-3-yl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008521
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7406976
• LogD (pH = 7.4): -0.289887
• Log P: -0.27965325
• Molar Refractivity: 93.8751 cm^3
• Polarizability: 35.17454 Å^3
• Polar Surface Area: 92.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.42
• Polar Surface Area: 92.57 Å^2
• Rotatable Bonds: 3