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

• ChemBase ID: 493298
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1(ncc(c1)CN1C[C@H]([C@](CC1)(O)C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H22ClN3O/c1-13-10-20(8-7-17(13,2)22)11-14-9-19-21(12-14)16-5-3-15(18)4-6-16/h3-6,9,12-13,22H,7-8,10-11H2,1-2H3/t13-,17+/m1/s1
• InChIKey: WRKBSHQXOZPFGU-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09017213
• LogD (pH = 7.4): 1.6770262
• Log P: 2.6824656
• Molar Refractivity: 90.5461 cm^3
• Polarizability: 35.40181 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: 2.44
• LOG S: -2.61
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3