2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 343198
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: N1(Cc2nc([nH]c2)CC2CCCC2)C(c2ncccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)c1ccccn1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H28N4/c1-2-8-16(7-1)13-20-22-14-17(23-20)15-24-12-6-4-10-19(24)18-9-3-5-11-21-18/h3,5,9,11,14,16,19H,1-2,4,6-8,10,12-13,15H2,(H,22,23)
• InChIKey: GJLDSBOSCCPFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperidin-2-yl)pyridine
• Synonyms: 2-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0653768
• LogD (pH = 7.4): 3.4000463
• Log P: 3.5088391
• Molar Refractivity: 96.4711 cm^3
• Polarizability: 37.937534 Å^3
• Polar Surface Area: 44.81 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: 2.13
• LOG S: -1.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5