3-(2-methylpiperidine-1-carbonyl)-N-[2-(pyrazin-2-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 817889
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C)CCCC2)ccc1)NCCc1nccnc1
• Canonical SMILES: CC1CCCCN1C(=O)c1cccc(c1)S(=O)(=O)NCCc1cnccn1
• InChI: InChI=1S/C19H24N4O3S/c1-15-5-2-3-12-23(15)19(24)16-6-4-7-18(13-16)27(25,26)22-9-8-17-14-20-10-11-21-17/h4,6-7,10-11,13-15,22H,2-3,5,8-9,12H2,1H3
• InChIKey: SKZGRRMRHHLQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpiperidine-1-carbonyl)-N-[2-(pyrazin-2-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-methylpiperidine-1-carbonyl)-N-[2-(pyrazin-2-yl)ethyl]benzenesulfonamide
• Synonyms: 3-[(2-methylpiperidin-1-yl)carbonyl]-N-(2-pyrazin-2-ylethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9754786
• LogD (pH = 7.4): 0.9742278
• Log P: 0.9754991
• Molar Refractivity: 103.0212 cm^3
• Polarizability: 40.264015 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.7
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5