N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase ID: 552555
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18N6O3/c17-8-11-2-1-5-18-15(11)21-6-3-12(4-7-21)20-13(23)10-22-14(24)9-19-16(22)25/h1-2,5,12H,3-4,6-7,9-10H2,(H,19,25)(H,20,23)
• InChIKey: KSFFVILMQLSJJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• Synonyms: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.975878
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1819483
• LogD (pH = 7.4): -1.1810431
• Log P: -1.18102
• Molar Refractivity: 88.5741 cm^3
• Polarizability: 33.10515 Å^3
• Polar Surface Area: 118.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.32
• LOG S: -2.14
• Polar Surface Area: 118.43 Å^2
• Rotatable Bonds: 4