(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-ol

• ChemBase ID: 482207
• Molecular Formular: C18H23N3O5S
• Molecular Mass: 393.45732
• Monoisotopic Mass: 393.13584185
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O5S/c1-3-21-12(2)18(9-19-21)27(23,24)20-7-6-14(15(22)10-20)13-4-5-16-17(8-13)26-11-25-16/h4-5,8-9,14-15,22H,3,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VJMGPOFGVWKUAQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436456
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.90832084
• LogD (pH = 7.4): 0.9083307
• Log P: 0.90833086
• Molar Refractivity: 110.648 cm^3
• Polarizability: 39.03292 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.54
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3