{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 559017
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: c1(C2CN(C(=O)CNC(=O)N)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CNC(=O)N
• InChI: InChI=1S/C15H25N5O2/c1-2-3-7-19-9-6-17-14(19)12-5-4-8-20(11-12)13(21)10-18-15(16)22/h6,9,12H,2-5,7-8,10-11H2,1H3,(H3,16,18,22)
• InChIKey: DAFZDNYHPHZJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.748039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7117194
• LogD (pH = 7.4): -0.07290328
• Log P: -0.043985546
• Molar Refractivity: 83.5475 cm^3
• Polarizability: 32.021107 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.21
• LOG S: -2.93
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6