(3S,4S)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol

• ChemBase ID: 554261
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(c2ncncc2CCC)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: CCCc1cncnc1N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H21N3O2/c1-3-4-10-7-14-9-15-12(10)16-6-5-13(2,18)11(17)8-16/h7,9,11,17-18H,3-6,8H2,1-2H3/t11-,13-/m0/s1
• InChIKey: OVJDFWQZLYRDIO-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-(5-propylpyrimidin-4-yl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468178
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9305953
• LogD (pH = 7.4): 1.061166
• Log P: 1.0631372
• Molar Refractivity: 71.1672 cm^3
• Polarizability: 26.697237 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -1.78
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3