propan-2-yl 3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 689672
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(C2CN(C(=O)OC(C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)OC(C)C
• InChI: InChI=1S/C14H23N3O2/c1-4-16-9-7-15-13(16)12-6-5-8-17(10-12)14(18)19-11(2)3/h7,9,11-12H,4-6,8,10H2,1-3H3
• InChIKey: BKKPWTPBUUCUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: isopropyl 3-(1-ethylimidazol-2-yl)piperidine-1-carboxylate
• Synonyms: isopropyl 3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1516213
• LogD (pH = 7.4): 1.7913766
• Log P: 1.8204262
• Molar Refractivity: 73.7333 cm^3
• Polarizability: 28.500935 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -2.36
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4