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

• ChemBase ID: 838152
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H20N6O3/c18-10-11-2-1-7-19-15(11)23-8-5-12(6-9-23)20-14(24)4-3-13-16(25)22-17(26)21-13/h1-2,7,12-13H,3-6,8-9H2,(H,20,24)(H2,21,22,25,26)
• InChIKey: SOQJAQWYQYZEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.66802543
• LogD (pH = 7.4): -0.6695557
• Log P: -0.66706586
• Molar Refractivity: 92.8771 cm^3
• Polarizability: 34.931763 Å^3
• Polar Surface Area: 127.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.637405
• H Acceptors: 6
• H Donor: 3

供应商提供(Chembridge)

• Log P: -1.31
• LOG S: -2.25
• Polar Surface Area: 127.22 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3