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

• ChemBase ID: 855706
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C22H25NO3S/c1-26-22(25)17-11-9-16(10-12-17)14-23-13-5-6-18(15-23)21(24)19-7-3-4-8-20(19)27-2/h3-4,7-12,18H,5-6,13-15H2,1-2H3
• InChIKey: HMCMQLVRAULZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.19013
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4892702
• LogD (pH = 7.4): 4.1463556
• Log P: 4.529594
• Molar Refractivity: 111.4299 cm^3
• Polarizability: 42.969296 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: 4
• H Donor: 0
• Log P: 4.76
• LOG S: -4.15
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5