(3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 455473
• Molecular Formular: C12H21N3O3S
• Molecular Mass: 287.37844
• Monoisotopic Mass: 287.13036255
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C12H21N3O3S/c1-4-14-9-11(7-13-14)19(17,18)15-6-5-12(3,16)10(2)8-15/h7,9-10,16H,4-6,8H2,1-3H3/t10-,12+/m1/s1
• InChIKey: UHXYKXNHSHDSOP-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-(1-ethylpyrazol-4-ylsulfonyl)-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.110745996
• LogD (pH = 7.4): -0.1107435
• Log P: -0.11074345
• Molar Refractivity: 84.4402 cm^3
• Polarizability: 28.872677 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.13
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2