(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 400390
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)nc(nc(c1)C)CC
• Canonical SMILES: CCc1nc(C)cc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-3-18-20-12(2)8-19(21-18)22-7-6-14(15(23)10-22)13-4-5-16-17(9-13)25-11-24-16/h4-5,8-9,14-15,23H,3,6-7,10-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KLENPXYJLYGSOI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454676
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8870754
• LogD (pH = 7.4): 3.1010692
• Log P: 3.2021854
• Molar Refractivity: 95.1442 cm^3
• Polarizability: 36.133137 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: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.24
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3