(3S,4R)-3-benzyl-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol

• ChemBase ID: 383374
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cnc(nc1)SCC)(O)C)Cc1ccccc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H27N3OS/c1-3-25-19-21-12-17(13-22-19)14-23-10-9-20(2,24)18(15-23)11-16-7-5-4-6-8-16/h4-8,12-13,18,24H,3,9-11,14-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: OALNCWHBAUZGFW-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.698133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86383724
• LogD (pH = 7.4): 2.6089377
• Log P: 3.2074978
• Molar Refractivity: 106.2426 cm^3
• Polarizability: 40.972023 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -3.23
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6