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

• ChemBase ID: 556865
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: c1(ncc(CN2C[C@@H]([C@@](CC2)(O)C)CC)cn1)SCc1ccccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-3-18-14-23(10-9-20(18,2)24)13-17-11-21-19(22-12-17)25-15-16-7-5-4-6-8-16/h4-8,11-12,18,24H,3,9-10,13-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: AGKWICGSUNLUGU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2427886
• LogD (pH = 7.4): 2.9531395
• Log P: 3.441359
• Molar Refractivity: 106.0116 cm^3
• Polarizability: 41.04866 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: 3.04
• LOG S: -3.4
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 6