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

• ChemBase ID: 468144
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)CNC(=O)N)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c19-18(25)21-11-16(24)22-9-4-7-15(13-22)17-20-8-10-23(17)12-14-5-2-1-3-6-14/h1-3,5-6,8,10,15H,4,7,9,11-13H2,(H3,19,21,25)
• InChIKey: MCCAHKPYYKOWBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.29075664
• LogD (pH = 7.4): 0.33005503
• Log P: 0.35658854
• Molar Refractivity: 94.2865 cm^3
• Polarizability: 36.067833 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -2.02
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5