1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 638715
• Molecular Formular: C14H22N6O
• Molecular Mass: 290.36408
• Monoisotopic Mass: 290.18550935
• SMILES: c1(ncnn1CC)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C14H22N6O/c1-2-20-13(16-11-17-20)9-18-6-3-14(21,4-7-18)10-19-8-5-15-12-19/h5,8,11-12,21H,2-4,6-7,9-10H2,1H3
• InChIKey: ZDDUXJOECFKMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1878848
• LogD (pH = 7.4): -0.8810593
• Log P: -0.7652874
• Molar Refractivity: 92.3082 cm^3
• Polarizability: 30.513405 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: -0.82
• LOG S: -0.92
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 5