ethyl 3-[(3-chlorophenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate

• ChemBase ID: 627763
• Molecular Formular: C18H24ClNO4S
• Molecular Mass: 385.90546
• Monoisotopic Mass: 385.11145693
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C18H24ClNO4S/c1-3-11-25(22,23)20-10-6-9-18(14-20,17(21)24-4-2)13-15-7-5-8-16(19)12-15/h3,5,7-8,12H,1,4,6,9-11,13-14H2,2H3
• InChIKey: TXOTZWQCJSXLLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(allylsulfonyl)-3-(3-chlorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2656934
• LogD (pH = 7.4): 3.2656934
• Log P: 3.2656934
• Molar Refractivity: 98.8942 cm^3
• Polarizability: 39.434856 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.57
• LOG S: -3.39
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5