(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-ol

• ChemBase ID: 541298
• Molecular Formular: C15H15N3O4S
• Molecular Mass: 333.3623
• Monoisotopic Mass: 333.07832698
• SMILES: N1(C(=O)c2nnsc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1csnn1
• InChI: InChI=1S/C15H15N3O4S/c19-12-6-18(15(20)11-7-23-17-16-11)4-3-10(12)9-1-2-13-14(5-9)22-8-21-13/h1-2,5,7,10,12,19H,3-4,6,8H2/t10-,12+/m0/s1
• InChIKey: BBYZOWPVRUSYGZ-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1,2,3-thiadiazol-4-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1432989
• LogD (pH = 7.4): 1.143299
• Log P: 1.143299
• Molar Refractivity: 82.6928 cm^3
• Polarizability: 31.409355 Å^3
• Polar Surface Area: 84.78 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: 0.03
• LOG S: -2.97
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2