(3S,4R)-4-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3,4-diol

• ChemBase ID: 664520
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)O)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C17H21N3O3/c1-17(22)7-10-20(12-15(17)21)11-13-3-5-14(6-4-13)23-16-18-8-2-9-19-16/h2-6,8-9,15,21-22H,7,10-12H2,1H3/t15-,17+/m0/s1
• InChIKey: QYINUIDIYRWXEG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-[4-(pyrimidin-2-yloxy)benzyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3705134
• LogD (pH = 7.4): 0.39145207
• Log P: 1.078547
• Molar Refractivity: 86.9114 cm^3
• Polarizability: 33.801994 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -1.03
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 4