2-hydroxy-1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 776292
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)Cn1cncc1)C
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C14H20N6O2/c1-18-12(8-19-7-4-15-10-19)16-17-14(18)11-2-5-20(6-3-11)13(22)9-21/h4,7,10-11,21H,2-3,5-6,8-9H2,1H3
• InChIKey: OZOLUVWIASJGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 2-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -1.44
• LOG S: -1.5

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.632835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4852962
• LogD (pH = 7.4): -2.0205271
• Log P: -1.9598173
• Molar Refractivity: 82.0572 cm^3
• Polarizability: 30.262566 Å^3
• Polar Surface Area: 89.07 Å^2