ethyl 3-benzyl-1-[2-(methylsulfanyl)benzoyl]piperidine-3-carboxylate

• ChemBase ID: 346782
• Molecular Formular: C23H27NO3S
• Molecular Mass: 397.53038
• Monoisotopic Mass: 397.17116473
• SMILES: C1(CN(C(=O)c2c(SC)cccc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1SC)Cc1ccccc1
• InChI: InChI=1S/C23H27NO3S/c1-3-27-22(26)23(16-18-10-5-4-6-11-18)14-9-15-24(17-23)21(25)19-12-7-8-13-20(19)28-2/h4-8,10-13H,3,9,14-17H2,1-2H3
• InChIKey: QDLHQZSMRZUAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[2-(methylsulfanyl)benzoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[2-(methylsulfanyl)benzoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[2-(methylthio)benzoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.765562
• LogD (pH = 7.4): 4.7655625
• Log P: 4.7655625
• Molar Refractivity: 114.6313 cm^3
• Polarizability: 44.252895 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: 4.92
• LOG S: -4.25
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4