2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propane-1,3-diol

• ChemBase ID: 499588
• Molecular Formular: C15H23NO2S
• Molecular Mass: 281.41362
• Monoisotopic Mass: 281.14494998
• SMILES: N1(C(CO)CO)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: OCC(N1CCC(CC1)Sc1cccc(c1)C)CO
• InChI: InChI=1S/C15H23NO2S/c1-12-3-2-4-15(9-12)19-14-5-7-16(8-6-14)13(10-17)11-18/h2-4,9,13-14,17-18H,5-8,10-11H2,1H3
• InChIKey: JNTWPFFNFNGJGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propane-1,3-diol
• IUPAC Traditional name: 2-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propane-1,3-diol
• Synonyms: 2-{4-[(3-methylphenyl)thio]piperidin-1-yl}propane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738355
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.309098
• LogD (pH = 7.4): 0.43096778
• Log P: 1.6136975
• Molar Refractivity: 81.6624 cm^3
• Polarizability: 31.906301 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -2.34
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5