butyl 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carboxylate

• ChemBase ID: 539959
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: N1(C(=O)OCCCC)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: CCCCOC(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H27N3O2/c1-3-4-13-21-16(20)19-11-6-5-7-14(19)8-9-15-17-10-12-18(15)2/h10,12,14H,3-9,11,13H2,1-2H3
• InChIKey: LKCKWPXRJYKKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carboxylate
• IUPAC Traditional name: butyl 2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carboxylate
• Synonyms: butyl 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -3.33
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 82.8142 cm^3
• Polarizability: 32.177322 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9654548
• LogD (pH = 7.4): 2.6603746
• Log P: 2.6989067