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

• ChemBase ID: 554835
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: N1(C(=O)OCCCC)C(CCn2cncc2)CCCC1
• Canonical SMILES: CCCCOC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C15H25N3O2/c1-2-3-12-20-15(19)18-9-5-4-6-14(18)7-10-17-11-8-16-13-17/h8,11,13-14H,2-7,9-10,12H2,1H3
• InChIKey: ACJYSDYYLIFDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7044466
• LogD (pH = 7.4): 2.168619
• Log P: 2.2372737
• Molar Refractivity: 78.3746 cm^3
• Polarizability: 30.418766 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.16
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7