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

• ChemBase ID: 730470
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: N1(C(=O)c2ncsc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cscn1
• InChI: InChI=1S/C16H16N2O4S/c19-13-6-18(16(20)12-7-23-8-17-12)4-3-11(13)10-1-2-14-15(5-10)22-9-21-14/h1-2,5,7-8,11,13,19H,3-4,6,9H2/t11-,13+/m0/s1
• InChIKey: XYJWAFGFJOZICY-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2133538
• LogD (pH = 7.4): 1.2133541
• Log P: 1.2133541
• Molar Refractivity: 83.6032 cm^3
• Polarizability: 32.20404 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.15
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2