(4S)-1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 542169
• Molecular Formular: C18H24ClN3O
• Molecular Mass: 333.85566
• Monoisotopic Mass: 333.16079008
• SMILES: n1(ncc(c1)CN1CC([C@](CC1)(O)C)(C)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H24ClN3O/c1-17(2)13-21(9-8-18(17,3)23)11-14-10-20-22(12-14)16-7-5-4-6-15(16)19/h4-7,10,12,23H,8-9,11,13H2,1-3H3/t18-/m0/s1
• InChIKey: FGVIAROYWHZVRQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5055485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54238397
• LogD (pH = 7.4): 2.316513
• Log P: 3.174817
• Molar Refractivity: 94.889 cm^3
• Polarizability: 37.26961 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -3.47
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3