4-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzonitrile

• ChemBase ID: 727012
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S(=O)(=O)(N1CC(N2C(=O)CCC2)CCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C16H19N3O3S/c17-11-13-5-7-15(8-6-13)23(21,22)18-9-1-3-14(12-18)19-10-2-4-16(19)20/h5-8,14H,1-4,9-10,12H2
• InChIKey: HJRSBNBXDGOFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 4-[3-(2-oxopyrrolidin-1-yl)piperidin-1-ylsulfonyl]benzonitrile
• Synonyms: 4-{[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8208312
• LogD (pH = 7.4): 0.82083124
• Log P: 0.82083124
• Molar Refractivity: 86.1277 cm^3
• Polarizability: 33.79962 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -3.05
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 2