1-(5-chloropyridin-2-yl)-4-(1,3-thiazole-4-carbonyl)piperazine

• ChemBase ID: 427013
• Molecular Formular: C13H13ClN4OS
• Molecular Mass: 308.78652
• Monoisotopic Mass: 308.04985974
• SMILES: c1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)ncsc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1cscn1
• InChI: InChI=1S/C13H13ClN4OS/c14-10-1-2-12(15-7-10)17-3-5-18(6-4-17)13(19)11-8-20-9-16-11/h1-2,7-9H,3-6H2
• InChIKey: HOQQQFATIBIBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-(1,3-thiazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-(1,3-thiazole-4-carbonyl)piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-(1,3-thiazol-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0027392
• LogD (pH = 7.4): 2.0345292
• Log P: 2.034951
• Molar Refractivity: 79.2762 cm^3
• Polarizability: 29.394707 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -2.19
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2