3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 380530
• Molecular Formular: C18H26ClN5O2
• Molecular Mass: 379.88434
• Monoisotopic Mass: 379.17750278
• SMILES: C1(CC(=O)N2CCN(c3ncc(cc3)Cl)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccc(cn1)Cl)C(C)C
• InChI: InChI=1S/C18H26ClN5O2/c1-13(2)24-6-5-20-18(26)15(24)11-17(25)23-9-7-22(8-10-23)16-4-3-14(19)12-21-16/h3-4,12-13,15H,5-11H2,1-2H3,(H,20,26)
• InChIKey: ARZUFOCRQABPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• Synonyms: 3-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-4-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.051151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54093784
• LogD (pH = 7.4): 0.8351623
• Log P: 0.9731757
• Molar Refractivity: 101.6449 cm^3
• Polarizability: 38.912262 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -1.84