methyl 4-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}benzoate

• ChemBase ID: 741613
• Molecular Formular: C16H24N2O2S
• Molecular Mass: 308.43896
• Monoisotopic Mass: 308.15584902
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C16H24N2O2S/c1-20-16(19)14-4-6-15(7-5-14)18-11-9-17(10-12-18)8-3-13-21-2/h4-7H,3,8-13H2,1-2H3
• InChIKey: GWAHTBVVOUBMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[3-(methylsulfanyl)propyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[3-(methylthio)propyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3091898
• LogD (pH = 7.4): 2.083308
• Log P: 2.9401226
• Molar Refractivity: 90.3993 cm^3
• Polarizability: 34.475086 Å^3
• Polar Surface Area: 32.78 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: 3.21
• LOG S: -3.18
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7