3-(piperazine-1-sulfonyl)-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase ID: 501902
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc(C(=O)NCCc2ccncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCNCC1)NCCc1ccncc1
• InChI: InChI=1S/C18H22N4O3S/c23-18(21-9-6-15-4-7-19-8-5-15)16-2-1-3-17(14-16)26(24,25)22-12-10-20-11-13-22/h1-5,7-8,14,20H,6,9-13H2,(H,21,23)
• InChIKey: NYFCGPDIIVGFDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-sulfonyl)-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(piperazine-1-sulfonyl)-N-[2-(pyridin-4-yl)ethyl]benzamide
• Synonyms: 3-(piperazin-1-ylsulfonyl)-N-(2-pyridin-4-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.007058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4174612
• LogD (pH = 7.4): 0.16015154
• Log P: 0.3604786
• Molar Refractivity: 99.9505 cm^3
• Polarizability: 38.992634 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.67
• LOG S: -1.2
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5