N-benzyl-4-cyano-4-phenylpiperidine-1-sulfonamide

• ChemBase ID: 577139
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: S(=O)(=O)(N1CCC(C#N)(CC1)c1ccccc1)NCc1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)S(=O)(=O)NCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c20-16-19(18-9-5-2-6-10-18)11-13-22(14-12-19)25(23,24)21-15-17-7-3-1-4-8-17/h1-10,21H,11-15H2
• InChIKey: PJQSPKMCICQTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-cyano-4-phenylpiperidine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-4-cyano-4-phenylpiperidine-1-sulfonamide
• Synonyms: N-benzyl-4-cyano-4-phenylpiperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2250736
• LogD (pH = 7.4): 2.2249782
• Log P: 2.2250752
• Molar Refractivity: 98.1015 cm^3
• Polarizability: 38.755253 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.77
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 3