2-{2-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 691398
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2c(c(ncc2)OC)C#N)CCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H20N6O2/c1-25-17-13(9-18)14(4-5-21-17)22-7-2-3-12(10-22)16-20-6-8-23(16)11-15(19)24/h4-6,8,12H,2-3,7,10-11H2,1H3,(H2,19,24)
• InChIKey: SFFIDBNFXDALGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3-cyano-2-methoxypyridin-4-yl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(3-cyano-2-methoxy-4-pyridinyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.492029
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.42935154
• LogD (pH = 7.4): 0.3836036
• Log P: 0.48142081
• Molar Refractivity: 92.6692 cm^3
• Polarizability: 34.665527 Å^3
• Polar Surface Area: 110.06 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.49
• LOG S: -2.37
• Polar Surface Area: 110.06 Å^2
• Rotatable Bonds: 5