2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase ID: 590845
• Molecular Formular: C17H25NO4S
• Molecular Mass: 339.4497
• Monoisotopic Mass: 339.15042929
• SMILES: N1(C(=O)C(CCSC)O)CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)Oc1ccccc1OC)O
• InChI: InChI=1S/C17H25NO4S/c1-21-15-5-3-4-6-16(15)22-13-7-10-18(11-8-13)17(20)14(19)9-12-23-2/h3-6,13-14,19H,7-12H2,1-2H3
• InChIKey: FITIPSUXGIFOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.144733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3145484
• LogD (pH = 7.4): 1.3145475
• Log P: 1.3145484
• Molar Refractivity: 91.9915 cm^3
• Polarizability: 36.11296 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.67