4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 843865
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C(=O)N3CCOCC3)CCC2)cc1)N
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H23N3O5S/c18-26(23,24)15-5-3-13(4-6-15)16(21)20-7-1-2-14(12-20)17(22)19-8-10-25-11-9-19/h3-6,14H,1-2,7-12H2,(H2,18,23,24)
• InChIKey: HRANWIUSFLMTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 4-{[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47181806
• LogD (pH = 7.4): -0.4729021
• Log P: -0.4718038
• Molar Refractivity: 96.0057 cm^3
• Polarizability: 37.406757 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -2.43
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3