{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 480996
• Molecular Formular: C15H24N6O
• Molecular Mass: 304.39066
• Monoisotopic Mass: 304.20115942
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ncnn2CC)CC1)O
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C15H24N6O/c1-3-21-13(17-11-18-21)10-20-7-4-12(5-8-20)14(22)15-16-6-9-19(15)2/h6,9,11-12,14,22H,3-5,7-8,10H2,1-2H3
• InChIKey: PDCODZWBXLUFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: {1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• Synonyms: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.328707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3242495
• LogD (pH = 7.4): -0.07941102
• Log P: -0.020580353
• Molar Refractivity: 96.8325 cm^3
• Polarizability: 32.346024 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -1.67
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5