4-[1-(4-chloro-2,5-dimethylbenzenesulfonyl)piperidin-3-yl]morpholine

• ChemBase ID: 499132
• Molecular Formular: C17H25ClN2O3S
• Molecular Mass: 372.91
• Monoisotopic Mass: 372.12744135
• SMILES: S(=O)(=O)(N1CC(N2CCOCC2)CCC1)c1cc(c(cc1C)Cl)C
• Canonical SMILES: Cc1cc(Cl)c(cc1S(=O)(=O)N1CCCC(C1)N1CCOCC1)C
• InChI: InChI=1S/C17H25ClN2O3S/c1-13-11-17(14(2)10-16(13)18)24(21,22)20-5-3-4-15(12-20)19-6-8-23-9-7-19/h10-11,15H,3-9,12H2,1-2H3
• InChIKey: YYWJZICIONOXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(4-chloro-2,5-dimethylbenzenesulfonyl)piperidin-3-yl]morpholine
• IUPAC Traditional name: 4-[1-(4-chloro-2,5-dimethylbenzenesulfonyl)piperidin-3-yl]morpholine
• Synonyms: 4-{1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-3-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3754888
• LogD (pH = 7.4): 2.909599
• Log P: 2.9232247
• Molar Refractivity: 97.2013 cm^3
• Polarizability: 38.373463 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -2.66
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2