1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 600329
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)C2CN(C(=O)Cc3cnccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O2/c1-20-9-7-19-17(20)16(23)14-5-3-8-21(12-14)15(22)10-13-4-2-6-18-11-13/h2,4,6-7,9,11,14H,3,5,8,10,12H2,1H3
• InChIKey: MRYIYCRNRZIRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (1-methyl-1H-imidazol-2-yl)[1-(3-pyridinylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.694106
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40251425
• LogD (pH = 7.4): 0.49838406
• Log P: 0.4997393
• Molar Refractivity: 86.198 cm^3
• Polarizability: 32.88553 Å^3
• Polar Surface Area: 68.09 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: -0.07
• LOG S: -1.43
• Polar Surface Area: 68.09 Å^2