1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 676467
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CNC)CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C13H22N4O/c1-3-16-9-6-15-13(16)11-4-7-17(8-5-11)12(18)10-14-2/h6,9,11,14H,3-5,7-8,10H2,1-2H3
• InChIKey: FFXBHJGUHSLCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(methylamino)ethanone
• Synonyms: 2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8781183
• LogD (pH = 7.4): -1.6749512
• Log P: -0.21970475
• Molar Refractivity: 71.2306 cm^3
• Polarizability: 27.483887 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.11
• LOG S: -2.24
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4