2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 379625
• Molecular Formular: C15H21NO2S
• Molecular Mass: 279.39774
• Monoisotopic Mass: 279.12929992
• SMILES: C1(C(=O)c2ccc(SC)cc2)CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C15H21NO2S/c1-19-14-6-4-12(5-7-14)15(18)13-3-2-8-16(11-13)9-10-17/h4-7,13,17H,2-3,8-11H2,1H3
• InChIKey: UAGLCRMHCMPKGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanol
• Synonyms: [1-(2-hydroxyethyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542352
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30689147
• LogD (pH = 7.4): 1.4509033
• Log P: 2.1115417
• Molar Refractivity: 81.0843 cm^3
• Polarizability: 31.413671 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -2.24
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4