2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 857030
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: C1CCC(C1)c1nnn(c1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6/c1-2-6-15(5-1)19-13-26(24-23-19)16-9-11-25(12-10-16)14-20-21-17-7-3-4-8-18(17)22-20/h3-4,7-8,13,15-16H,1-2,5-6,9-12,14H2,(H,21,22)
• InChIKey: MKYPLNUNBZAQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2682047
• LogD (pH = 7.4): 2.7325184
• Log P: 2.9312377
• Molar Refractivity: 112.8123 cm^3
• Polarizability: 40.348114 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -2.94
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4