3-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide

• ChemBase ID: 576987
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCc1ccncc1
• Canonical SMILES: O=C(CCc1ccncc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H21N3O3S/c18-14(4-3-13-5-7-15-8-6-13)16-9-12-21(19,20)17-10-1-2-11-17/h5-8H,1-4,9-12H2,(H,16,18)
• InChIKey: RWSVGZHFGBHOKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• IUPAC Traditional name: 3-(pyridin-4-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• Synonyms: 3-pyridin-4-yl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56337756
• LogD (pH = 7.4): -0.44855282
• Log P: -0.44681185
• Molar Refractivity: 80.0847 cm^3
• Polarizability: 31.834965 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -1.43
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6