1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 572761
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: N1(C(=O)CCSC)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C15H22N2O2S/c1-12-3-4-13(16-11-12)15(19)6-8-17(9-7-15)14(18)5-10-20-2/h3-4,11,19H,5-10H2,1-2H3
• InChIKey: GRNHRVGIUDPTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 4-(5-methylpyridin-2-yl)-1-[3-(methylthio)propanoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.0045177
• LogD (pH = 7.4): 1.1213744
• Log P: 1.1231078
• Molar Refractivity: 82.0793 cm^3
• Polarizability: 31.925402 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.397594
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.83
• LOG S: -2.06
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1