ethyl 1-methanesulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 385993
• Molecular Formular: C17H25NO5S
• Molecular Mass: 355.4491
• Monoisotopic Mass: 355.14534391
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H25NO5S/c1-3-22-16(19)17(9-12-18(13-10-17)24(2,20)21)11-14-23-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
• InChIKey: DFZPJFKYZXSOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methanesulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-methanesulfonyl-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(methylsulfonyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3859712
• LogD (pH = 7.4): 1.3859712
• Log P: 1.3859712
• Molar Refractivity: 91.0505 cm^3
• Polarizability: 36.6513 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.27
• LOG S: -2.67
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5