4-[1-(1-benzothiophene-2-sulfonyl)piperidin-3-yl]morpholine

• ChemBase ID: 372759
• Molecular Formular: C17H22N2O3S2
• Molecular Mass: 366.49818
• Monoisotopic Mass: 366.10718457
• SMILES: S(=O)(=O)(c1sc2c(c1)cccc2)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: O=S(=O)(c1cc2c(s1)cccc2)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H22N2O3S2/c20-24(21,17-12-14-4-1-2-6-16(14)23-17)19-7-3-5-15(13-19)18-8-10-22-11-9-18/h1-2,4,6,12,15H,3,5,7-11,13H2
• InChIKey: KFLYZDVZEWNKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-benzothiophene-2-sulfonyl)piperidin-3-yl]morpholine
• IUPAC Traditional name: 4-[1-(1-benzothiophene-2-sulfonyl)piperidin-3-yl]morpholine
• Synonyms: 4-[1-(1-benzothien-2-ylsulfonyl)-3-piperidinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0842383
• LogD (pH = 7.4): 2.3301198
• Log P: 2.334358
• Molar Refractivity: 94.8141 cm^3
• Polarizability: 39.138855 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: 3.03
• LOG S: -1.45
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2