(3S,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 627493
• Molecular Formular: C11H19N3O4S
• Molecular Mass: 289.35126
• Monoisotopic Mass: 289.1096271
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C11H19N3O4S/c1-7-11(8(2)13-12-7)19(17,18)14-4-3-9(6-15)10(16)5-14/h9-10,15-16H,3-6H2,1-2H3,(H,12,13)/t9-,10-/m1/s1
• InChIKey: HUXVNWSRDPMRNB-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.981417
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.593125
• LogD (pH = 7.4): -1.5930557
• Log P: -1.5929424
• Molar Refractivity: 71.2429 cm^3
• Polarizability: 27.648624 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.39
• LOG S: -0.98
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 2