2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one

• ChemBase ID: 353964
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: N1(C(=O)C(CCSC)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)OCc1cccnc1)O
• InChI: InChI=1S/C16H24N2O3S/c1-22-10-6-15(19)16(20)18-8-4-14(5-9-18)21-12-13-3-2-7-17-11-13/h2-3,7,11,14-15,19H,4-6,8-10,12H2,1H3
• InChIKey: MQJKMGURUPMVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 2-hydroxy-4-(methylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]butan-1-one
• Synonyms: 4-(methylthio)-1-oxo-1-[4-(3-pyridinylmethoxy)-1-piperidinyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22784604
• LogD (pH = 7.4): 0.287169
• Log P: 0.28799516
• Molar Refractivity: 88.4753 cm^3
• Polarizability: 34.545856 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -1.18
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7