3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 838582
• Molecular Formular: C14H16ClN5O3
• Molecular Mass: 337.76154
• Monoisotopic Mass: 337.09416708
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H16ClN5O3/c15-10-1-2-11(16-7-10)18-3-5-19(6-4-18)13(22)9-20-12(21)8-17-14(20)23/h1-2,7H,3-6,8-9H2,(H,17,23)
• InChIKey: KGMCWDRCSWJYSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.816869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4212939
• LogD (pH = 7.4): -0.38952026
• Log P: -0.389082
• Molar Refractivity: 83.153 cm^3
• Polarizability: 31.363213 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.66
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3