3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

• ChemBase ID: 780126
• Molecular Formular: C19H24N4O4S
• Molecular Mass: 404.48326
• Monoisotopic Mass: 404.15182627
• SMILES: S(=O)(=O)(N1CCC(C#N)CC1)c1cc(C(=O)NC2CN(C(=O)CC2)C)ccc1
• Canonical SMILES: N#CC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H24N4O4S/c1-22-13-16(5-6-18(22)24)21-19(25)15-3-2-4-17(11-15)28(26,27)23-9-7-14(12-20)8-10-23/h2-4,11,14,16H,5-10,13H2,1H3,(H,21,25)
• InChIKey: DRIJAWFJCWYRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• IUPAC Traditional name: 3-(4-cyanopiperidin-1-ylsulfonyl)-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• Synonyms: 3-[(4-cyanopiperidin-1-yl)sulfonyl]-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.095362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2356867
• LogD (pH = 7.4): -0.2356866
• Log P: -0.23568651
• Molar Refractivity: 104.2014 cm^3
• Polarizability: 40.215733 Å^3
• Polar Surface Area: 110.58 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: -0.01
• LOG S: -3.71
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 3