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

• ChemBase ID: 714524
• Molecular Formular: C21H36N4
• Molecular Mass: 344.53734
• Monoisotopic Mass: 344.29399717
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1C(CCN2CCCC2)CCCC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C21H36N4/c1-2-8-18(7-1)15-21-22-16-19(23-21)17-25-13-4-3-9-20(25)10-14-24-11-5-6-12-24/h16,18,20H,1-15,17H2,(H,22,23)
• InChIKey: GRZRUDPRBVEAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-[2-(pyrrolidin-1-yl)ethyl]piperidine
• Synonyms: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-[2-(1-pyrrolidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.484823
• LogD (pH = 7.4): 0.6286542
• Log P: 3.2527792
• Molar Refractivity: 104.888 cm^3
• Polarizability: 41.096844 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.26
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7