4-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1-cyclopentylpiperidine

• ChemBase ID: 438146
• Molecular Formular: C18H31N3
• Molecular Mass: 289.45884
• Monoisotopic Mass: 289.25179801
• SMILES: n1(c(ncc1)C(C)(C)C)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(c1nccn1CC1CCN(CC1)C1CCCC1)(C)C
• InChI: InChI=1S/C18H31N3/c1-18(2,3)17-19-10-13-21(17)14-15-8-11-20(12-9-15)16-6-4-5-7-16/h10,13,15-16H,4-9,11-12,14H2,1-3H3
• InChIKey: XMVVEUNAPPPVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1-cyclopentylpiperidine
• IUPAC Traditional name: 4-[(2-tert-butylimidazol-1-yl)methyl]-1-cyclopentylpiperidine
• Synonyms: 4-[(2-tert-butyl-1H-imidazol-1-yl)methyl]-1-cyclopentylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.49418113
• LogD (pH = 7.4): 1.0431359
• Log P: 3.8431618
• Molar Refractivity: 88.7349 cm^3
• Polarizability: 34.6934 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -3.26
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4