{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 828974
• Molecular Formular: C13H21N5O2
• Molecular Mass: 279.33814
• Monoisotopic Mass: 279.16952494
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CNC(=O)N)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CNC(=O)N
• InChI: InChI=1S/C13H21N5O2/c1-2-17-8-5-15-12(17)10-3-6-18(7-4-10)11(19)9-16-13(14)20/h5,8,10H,2-4,6-7,9H2,1H3,(H3,14,16,20)
• InChIKey: WWCOIIVUVIRPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.721671
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8494904
• LogD (pH = 7.4): -1.197785
• Log P: -1.1669841
• Molar Refractivity: 74.5765 cm^3
• Polarizability: 28.357327 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.9
• LOG S: -1.78
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4