4-[2-chloro-4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-methanesulfonylpiperidine

• ChemBase ID: 356577
• Molecular Formular: C16H21ClN2O5S
• Molecular Mass: 388.86634
• Monoisotopic Mass: 388.08597046
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3OCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCCO1
• InChI: InChI=1S/C16H21ClN2O5S/c1-25(21,22)18-8-5-13(6-9-18)24-15-4-3-12(11-14(15)17)16(20)19-7-2-10-23-19/h3-4,11,13H,2,5-10H2,1H3
• InChIKey: RAHVVISKDIZVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• IUPAC Traditional name: 4-[2-chloro-4-(1,2-oxazolidine-2-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• Synonyms: 4-[2-chloro-4-(2-isoxazolidinylcarbonyl)phenoxy]-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.50588864
• LogD (pH = 7.4): 0.50588864
• Log P: 0.50588864
• Molar Refractivity: 93.7677 cm^3
• Polarizability: 37.002907 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.52
• LOG S: -2.97
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3