ethyl 4-(2-phenoxyethyl)-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylate

• ChemBase ID: 717640
• Molecular Formular: C19H27NO5S
• Molecular Mass: 381.48638
• Monoisotopic Mass: 381.16099397
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)CC=C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)S(=O)(=O)CC=C
• InChI: InChI=1S/C19H27NO5S/c1-3-16-26(22,23)20-13-10-19(11-14-20,18(21)24-4-2)12-15-25-17-8-6-5-7-9-17/h3,5-9H,1,4,10-16H2,2H3
• InChIKey: KEESCHVUOCFXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-phenoxyethyl)-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(2-phenoxyethyl)-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(allylsulfonyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2694104
• LogD (pH = 7.4): 2.2694104
• Log P: 2.2694104
• Molar Refractivity: 100.337 cm^3
• Polarizability: 40.074738 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.04
• LOG S: -3.31
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7