{3-benzyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methanol

• ChemBase ID: 518596
• Molecular Formular: C21H25NO2S
• Molecular Mass: 355.4937
• Monoisotopic Mass: 355.16060005
• SMILES: C(=O)(N1CC(Cc2ccccc2)(CO)CCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCC(C1)(CO)Cc1ccccc1
• InChI: InChI=1S/C21H25NO2S/c1-25-19-11-6-5-10-18(19)20(24)22-13-7-12-21(15-22,16-23)14-17-8-3-2-4-9-17/h2-6,8-11,23H,7,12-16H2,1H3
• InChIKey: CQIPMOQMGYIJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-benzyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-benzyl-1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}methanol
• Synonyms: {3-benzyl-1-[2-(methylthio)benzoyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7903965
• LogD (pH = 7.4): 3.7903967
• Log P: 3.7903967
• Molar Refractivity: 105.1711 cm^3
• Polarizability: 40.431377 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: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -4.36
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4