ethyl 4-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 653859
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(SC)ccc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cccc(c1)SC)C(=O)OCC
• InChI: InChI=1S/C19H29NO3S/c1-4-23-18(21)19(10-13-22-2)8-11-20(12-9-19)15-16-6-5-7-17(14-16)24-3/h5-7,14H,4,8-13,15H2,1-3H3
• InChIKey: YCCPXCOSBOTYLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(2-methoxyethyl)-1-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 4-(2-methoxyethyl)-1-[3-(methylthio)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -2.73

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9113289
• LogD (pH = 7.4): 2.6685257
• Log P: 3.3257031
• Molar Refractivity: 101.0411 cm^3
• Polarizability: 39.561687 Å^3
• Polar Surface Area: 38.77 Å^2