ethyl 1-[3-(methylsulfanyl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 331663
• Molecular Formular: C20H29NO3S
• Molecular Mass: 363.51416
• Monoisotopic Mass: 363.18681479
• SMILES: C1(CN(C(=O)CCSC)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C20H29NO3S/c1-3-24-19(23)20(13-10-17-8-5-4-6-9-17)12-7-14-21(16-20)18(22)11-15-25-2/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: RESREYQQVCTWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.7858827
• LogD (pH = 7.4): 3.7858827
• Log P: 3.7858827
• Molar Refractivity: 102.8841 cm^3
• Polarizability: 40.41341 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.29
• LOG S: -4.41
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3