2-methoxyethyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase ID: 397444
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCCOC)CC1)CC1CCC1
• Canonical SMILES: COCCOC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C17H27N3O3/c1-22-11-12-23-17(21)19-8-5-15(6-9-19)16-18-7-10-20(16)13-14-3-2-4-14/h7,10,14-15H,2-6,8-9,11-13H2,1H3
• InChIKey: AHLOVVFGMYMNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC Traditional name: 2-methoxyethyl 4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• Synonyms: 2-methoxyethyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0321465
• LogD (pH = 7.4): 1.6819808
• Log P: 1.7124983
• Molar Refractivity: 87.5578 cm^3
• Polarizability: 34.00357 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.77
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7