ethyl 4-benzyl-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylate

• ChemBase ID: 340036
• Molecular Formular: C19H29NO2S
• Molecular Mass: 335.50406
• Monoisotopic Mass: 335.19190017
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C19H29NO2S/c1-3-22-18(21)19(16-17-8-5-4-6-9-17)10-13-20(14-11-19)12-7-15-23-2/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: NBEDTJUCXAPELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-[3-(methylsulfanyl)propyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-[3-(methylthio)propyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74973947
• LogD (pH = 7.4): 2.378543
• Log P: 3.9086053
• Molar Refractivity: 98.922 cm^3
• Polarizability: 38.900272 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.84
• LOG S: -3.38
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6