3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine

• ChemBase ID: 538647
• Molecular Formular: C20H31N5
• Molecular Mass: 341.49364
• Monoisotopic Mass: 341.25794602
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(CCCn2c(ncc2)C)CCC1
• Canonical SMILES: Cc1nccn1CCCN1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H31N5/c1-17-21-8-13-24(17)12-4-11-23-10-3-7-19(16-23)20-22-9-14-25(20)15-18-5-2-6-18/h8-9,13-14,18-19H,2-7,10-12,15-16H2,1H3
• InChIKey: BCEUICNOLSIMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[3-(2-methylimidazol-1-yl)propyl]piperidine
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2896073
• LogD (pH = 7.4): 0.31688774
• Log P: 2.1591473
• Molar Refractivity: 101.7121 cm^3
• Polarizability: 39.08624 Å^3
• Polar Surface Area: 38.88 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: 2.15
• LOG S: -2.52
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7