3-{4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase ID: 499044
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: c1(N2CCN(C(=O)C(Oc3cc(Cl)ccc3)C)CC2)c(=O)[nH]ccn1
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCN(CC1)c1ncc[nH]c1=O)C
• InChI: InChI=1S/C17H19ClN4O3/c1-12(25-14-4-2-3-13(18)11-14)17(24)22-9-7-21(8-10-22)15-16(23)20-6-5-19-15/h2-6,11-12H,7-10H2,1H3,(H,20,23)
• InChIKey: NKUFLKLZLIQXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-{4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl}pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.129353
• LogD (pH = 7.4): 1.1292592
• Log P: 1.1295953
• Molar Refractivity: 93.1156 cm^3
• Polarizability: 35.787666 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.36
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4