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

• ChemBase ID: 421661
• Molecular Formular: C16H19N3O5S
• Molecular Mass: 365.40416
• Monoisotopic Mass: 365.10454172
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C16H19N3O5S/c1-18-8-16(17-9-18)25(21,22)19-5-4-12(13(20)7-19)11-2-3-14-15(6-11)24-10-23-14/h2-3,6,8-9,12-13,20H,4-5,7,10H2,1H3/t12-,13+/m0/s1
• InChIKey: ZLUBYLYKYYUSNQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43638
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.623026
• LogD (pH = 7.4): 0.62375575
• Log P: 0.62376505
• Molar Refractivity: 90.0113 cm^3
• Polarizability: 35.461178 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.47
• LOG S: -2.27
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 2