(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-ol

• ChemBase ID: 346229
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c12c(CN3C[C@H]([C@H](c4cc5c(OCO5)cc4)CC3)O)cccc2nsn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cccc2c1nsn2
• InChI: InChI=1S/C19H19N3O3S/c23-16-10-22(9-13-2-1-3-15-19(13)21-26-20-15)7-6-14(16)12-4-5-17-18(8-12)25-11-24-17/h1-5,8,14,16,23H,6-7,9-11H2/t14-,16+/m0/s1
• InChIKey: ZTRAFLFSKQROSQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470687
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5538333
• LogD (pH = 7.4): 2.3091278
• Log P: 2.9557445
• Molar Refractivity: 98.9201 cm^3
• Polarizability: 39.23645 Å^3
• Polar Surface Area: 67.71 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: 2.87
• LOG S: -3.34
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3