3-(4-methoxyphenyl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 314207
• Molecular Formular: C23H27NO3S
• Molecular Mass: 397.53038
• Monoisotopic Mass: 397.17116473
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C23H27NO3S/c1-27-19-12-9-17(10-13-19)11-14-22(25)24-15-5-6-18(16-24)23(26)20-7-3-4-8-21(20)28-2/h3-4,7-10,12-13,18H,5-6,11,14-16H2,1-2H3
• InChIKey: DRJJLVUANPMNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: {1-[3-(4-methoxyphenyl)propanoyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.090025
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.149775
• LogD (pH = 7.4): 4.1497755
• Log P: 4.1497755
• Molar Refractivity: 114.8493 cm^3
• Polarizability: 44.43409 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.0
• LOG S: -4.61
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5