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

• ChemBase ID: 597495
• Molecular Formular: C22H27NO3S
• Molecular Mass: 385.51968
• Monoisotopic Mass: 385.17116473
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C22H27NO3S/c1-27-21-10-3-2-9-20(21)22(25)18-7-5-11-23(16-18)15-17-6-4-8-19(14-17)26-13-12-24/h2-4,6,8-10,14,18,24H,5,7,11-13,15-16H2,1H3
• InChIKey: SAYQGUHVHRDFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5464565
• LogD (pH = 7.4): 3.2363286
• Log P: 3.6783435
• Molar Refractivity: 112.1601 cm^3
• Polarizability: 43.530952 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.84
• LOG S: -3.8
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7