1-(2-propylpyridine-4-carbonyl)-4-(pyrrolidine-1-sulfonyl)piperazine

• ChemBase ID: 503435
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(ncc2)CCC)CC1)N1CCCC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-2-5-16-14-15(6-7-18-16)17(22)19-10-12-21(13-11-19)25(23,24)20-8-3-4-9-20/h6-7,14H,2-5,8-13H2,1H3
• InChIKey: DELIWMWZDWQTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-propylpyridine-4-carbonyl)-4-(pyrrolidine-1-sulfonyl)piperazine
• IUPAC Traditional name: 1-(2-propylpyridine-4-carbonyl)-4-(pyrrolidine-1-sulfonyl)piperazine
• Synonyms: 1-(2-propylisonicotinoyl)-4-(pyrrolidin-1-ylsulfonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.28693834
• LogD (pH = 7.4): 0.29607064
• Log P: 0.2961884
• Molar Refractivity: 96.6237 cm^3
• Polarizability: 37.86424 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.38
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 3