methyl 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)benzoate

• ChemBase ID: 500621
• Molecular Formular: C21H23NO5S2
• Molecular Mass: 433.54102
• Monoisotopic Mass: 433.10176484
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C21H23NO5S2/c1-27-21(24)18-7-3-4-8-19(18)29(25,26)22-13-5-6-16(14-22)20(23)15-9-11-17(28-2)12-10-15/h3-4,7-12,16H,5-6,13-14H2,1-2H3
• InChIKey: MUYQWIWORDJTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}sulfonyl)benzoate
• IUPAC Traditional name: methyl 2-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-ylsulfonyl}benzoate
• Synonyms: methyl 2-({3-[4-(methylthio)benzoyl]-1-piperidinyl}sulfonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.240742
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6415799
• LogD (pH = 7.4): 3.6415799
• Log P: 3.6415799
• Molar Refractivity: 114.8385 cm^3
• Polarizability: 44.898186 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.15
• LOG S: -4.75
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4