2-(1-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidin-4-yl)propan-2-ol

• ChemBase ID: 818965
• Molecular Formular: C17H27NOS
• Molecular Mass: 293.46738
• Monoisotopic Mass: 293.18133549
• SMILES: N1(CCC(C(O)(C)C)CC1)CCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CCN1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C17H27NOS/c1-17(2,19)15-9-12-18(13-10-15)11-8-14-4-6-16(20-3)7-5-14/h4-7,15,19H,8-13H2,1-3H3
• InChIKey: IDRNJULAZTVWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidin-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(1-{2-[4-(methylsulfanyl)phenyl]ethyl}piperidin-4-yl)propan-2-ol
• Synonyms: 2-(1-{2-[4-(methylthio)phenyl]ethyl}-4-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.029246267
• LogD (pH = 7.4): 1.5345131
• Log P: 3.307333
• Molar Refractivity: 89.7139 cm^3
• Polarizability: 34.99173 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.28
• LOG S: -3.81
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4