1-[(5-chlorofuran-2-yl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 580184
• Molecular Formular: C15H20ClN3O
• Molecular Mass: 293.7918
• Monoisotopic Mass: 293.12948996
• SMILES: N1(Cc2oc(cc2)Cl)C(CCn2cncc2)CCCC1
• Canonical SMILES: Clc1ccc(o1)CN1CCCCC1CCn1ccnc1
• InChI: InChI=1S/C15H20ClN3O/c16-15-5-4-14(20-15)11-19-8-2-1-3-13(19)6-9-18-10-7-17-12-18/h4-5,7,10,12-13H,1-3,6,8-9,11H2
• InChIKey: GGMXHWUVDADWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorofuran-2-yl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(5-chlorofuran-2-yl)methyl]-2-[2-(imidazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(5-chloro-2-furyl)methyl]-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9844953
• LogD (pH = 7.4): 1.2527145
• Log P: 2.1709645
• Molar Refractivity: 80.4156 cm^3
• Polarizability: 31.007074 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -2.46
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 5