(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 613359
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19NO4S/c1-11-5-7-24-17(11)13-4-6-19(9-14(13)20)18(21)12-2-3-15-16(8-12)23-10-22-15/h2-3,5,7-8,13-14,20H,4,6,9-10H2,1H3/t13-,14-/m1/s1
• InChIKey: NVSXJBINBNZLGY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5950136
• LogD (pH = 7.4): 2.5950139
• Log P: 2.5950139
• Molar Refractivity: 90.7531 cm^3
• Polarizability: 34.775818 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.59
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2