(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase ID: 705425
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)N(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N2O5S/c1-15(2)22(18,19)16-6-5-11(12(17)8-16)10-3-4-13-14(7-10)21-9-20-13/h3-4,7,11-12,17H,5-6,8-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: YZGNUQAVVNEPOS-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxy-N,N-dimethylpiperidine-1-sulfonamide
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N,N-dimethylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434706
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1991282
• LogD (pH = 7.4): -0.19912691
• Log P: -0.19912687
• Molar Refractivity: 80.2654 cm^3
• Polarizability: 32.492634 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.56
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 1