(3R,4R)-4-amino-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase ID: 718396
• Molecular Formular: C12H19N3OS
• Molecular Mass: 253.36376
• Monoisotopic Mass: 253.12488324
• SMILES: N1(c2ncc(cc2)CSC)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CSCc1ccc(nc1)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C12H19N3OS/c1-17-8-9-2-3-12(14-6-9)15-5-4-10(13)11(16)7-15/h2-3,6,10-11,16H,4-5,7-8,13H2,1H3/t10-,11-/m1/s1
• InChIKey: XVMDBVXHTKJWGT-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-{5-[(methylthio)methyl]pyridin-2-yl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7995322
• LogD (pH = 7.4): -1.1871732
• Log P: 0.84998673
• Molar Refractivity: 72.6176 cm^3
• Polarizability: 27.933786 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.46
• LOG S: 0.35
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3