3-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 363252
• Molecular Formular: C14H23N5O3S2
• Molecular Mass: 373.49412
• Monoisotopic Mass: 373.12423162
• SMILES: S(=O)(=O)(N1CCN(CCC(=O)Nc2nccs2)CC1)N1CCCC1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H23N5O3S2/c20-13(16-14-15-4-12-23-14)3-7-17-8-10-19(11-9-17)24(21,22)18-5-1-2-6-18/h4,12H,1-3,5-11H2,(H,15,16,20)
• InChIKey: XQPMFVCHUJMYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768914
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9742876
• LogD (pH = 7.4): -0.3686729
• Log P: -0.35134187
• Molar Refractivity: 93.7625 cm^3
• Polarizability: 36.59174 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -3.0
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4