1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase ID: 850825
• Molecular Formular: C21H36N4
• Molecular Mass: 344.53734
• Monoisotopic Mass: 344.29399717
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)Cc1nc([nH]c1)CC1CCCC1
• InChI: InChI=1S/C21H36N4/c1-24-10-6-18(7-11-24)19-8-12-25(13-9-19)16-20-15-22-21(23-20)14-17-4-2-3-5-17/h15,17-19H,2-14,16H2,1H3,(H,22,23)
• InChIKey: KIBOTGCPMOYAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC Traditional name: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperidine
• Synonyms: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1'-methyl-4,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5679858
• LogD (pH = 7.4): 0.5577322
• Log P: 2.970321
• Molar Refractivity: 105.0154 cm^3
• Polarizability: 41.096848 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.99
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5