3-(3-cyanopiperidine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide

• ChemBase ID: 470671
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(NC1CCOCC1)c1cc(C(=O)N2CC(C#N)CCC2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NC1CCOCC1
• InChI: InChI=1S/C18H23N3O4S/c19-12-14-3-2-8-21(13-14)18(22)15-4-1-5-17(11-15)26(23,24)20-16-6-9-25-10-7-16/h1,4-5,11,14,16,20H,2-3,6-10,13H2
• InChIKey: XHFDBIAPHHLSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyanopiperidine-1-carbonyl)-N-(oxan-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(3-cyanopiperidine-1-carbonyl)-N-(oxan-4-yl)benzenesulfonamide
• Synonyms: 3-[(3-cyanopiperidin-1-yl)carbonyl]-N-(tetrahydro-2H-pyran-4-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.870756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34908167
• LogD (pH = 7.4): 0.3477991
• Log P: 0.34909815
• Molar Refractivity: 97.6671 cm^3
• Polarizability: 37.83925 Å^3
• Polar Surface Area: 99.5 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: -0.38
• LOG S: -3.2
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 3