5-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethyl)-1,2-oxazol-3-ol

• ChemBase ID: 635288
• Molecular Formular: C16H22F3N5O2
• Molecular Mass: 373.3733896
• Monoisotopic Mass: 373.17255963
• SMILES: n1(nc(nc1CCc1cc(no1)O)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCc1onc(c1)O)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N5O2/c1-23-6-4-11(5-7-23)8-13-20-14(24(21-13)10-16(17,18)19)3-2-12-9-15(25)22-26-12/h9,11H,2-8,10H2,1H3,(H,22,25)
• InChIKey: BDUNCISZGTZIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethyl)-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-(2-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}ethyl)-1,2-oxazol-3-ol
• Synonyms: 5-{2-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2635856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33360997
• LogD (pH = 7.4): 1.1056539
• Log P: 1.0999582
• Molar Refractivity: 102.0429 cm^3
• Polarizability: 32.650772 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -2.61
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 7