ethyl 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 761671
• Molecular Formular: C21H28N2O5S
• Molecular Mass: 420.52242
• Monoisotopic Mass: 420.17189301
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)noc1C)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O5S/c1-5-27-20(24)21(13-18-10-7-6-9-15(18)2)11-8-12-23(14-21)29(25,26)19-16(3)22-28-17(19)4/h6-7,9-10H,5,8,11-14H2,1-4H3
• InChIKey: IFWOQYZTBJRRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1016319
• LogD (pH = 7.4): 3.101634
• Log P: 3.101634
• Molar Refractivity: 111.1763 cm^3
• Polarizability: 43.14209 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.06
• LOG S: -2.8
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4