(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-ethyl-4-methylpiperidin-4-ol

• ChemBase ID: 339004
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21NO4/c1-3-12-9-17(7-6-16(12,2)19)15(18)11-4-5-13-14(8-11)21-10-20-13/h4-5,8,12,19H,3,6-7,9-10H2,1-2H3/t12-,16+/m0/s1
• InChIKey: UQOSFLCEBXGZMS-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-ethyl-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-3-ethyl-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-3-ethyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.417
• LogD (pH = 7.4): 1.4170002
• Log P: 1.4170002
• Molar Refractivity: 78.0766 cm^3
• Polarizability: 30.274496 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: 0.97
• LOG S: -2.15
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2