(4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-4-ol

• ChemBase ID: 659671
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(n2c(nn1)cccc2)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)c1nnc2n1cccc2
• InChI: InChI=1S/C14H20N4O/c1-13(2)10-17(9-7-14(13,3)19)12-16-15-11-6-4-5-8-18(11)12/h4-6,8,19H,7,9-10H2,1-3H3/t14-/m0/s1
• InChIKey: HWTITJOMAPVNTK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1603522
• LogD (pH = 7.4): 1.161686
• Log P: 1.161703
• Molar Refractivity: 77.1763 cm^3
• Polarizability: 28.162731 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.47
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 1