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

• ChemBase ID: 679210
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(25-10-4-1-5-11-25)18-8-12-24(13-9-18)16-19-15-22-20(23-19)14-17-6-2-3-7-17/h15,17-18H,1-14,16H2,(H,22,23)
• InChIKey: AXTZSZMHCOZWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55228955
• LogD (pH = 7.4): 2.0793462
• Log P: 2.4221306
• Molar Refractivity: 104.7898 cm^3
• Polarizability: 40.758335 Å^3
• Polar Surface Area: 52.23 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: 2.19
• LOG S: -3.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5