ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-3-carboxylate

• ChemBase ID: 440776
• Molecular Formular: C20H29NO4S
• Molecular Mass: 379.51356
• Monoisotopic Mass: 379.18172941
• SMILES: C1(CN(C(=O)CCSC)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C20H29NO4S/c1-4-25-19(23)20(14-16-7-5-8-17(13-16)24-2)10-6-11-21(15-20)18(22)9-12-26-3/h5,7-8,13H,4,6,9-12,14-15H2,1-3H3
• InChIKey: BIJSHQZZYYBPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1836426
• LogD (pH = 7.4): 3.1836429
• Log P: 3.1836429
• Molar Refractivity: 104.7463 cm^3
• Polarizability: 41.09543 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -3.92
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5