3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 739129
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1CCC(C#N)CC1)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: N#CC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C17H22N4O3S/c18-11-13-5-8-21(9-6-13)25(23,24)16-3-1-2-14(10-16)17(22)20-15-4-7-19-12-15/h1-3,10,13,15,19H,4-9,12H2,(H,20,22)
• InChIKey: LOUMRFZRNZEROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-(4-cyanopiperidin-1-ylsulfonyl)-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.417042
• LogD (pH = 7.4): -2.9957237
• Log P: -0.18419696
• Molar Refractivity: 94.6366 cm^3
• Polarizability: 36.80902 Å^3
• Polar Surface Area: 102.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.58
• Polar Surface Area: 102.3 Å^2
• Rotatable Bonds: 3