4-[(2,6-dichloro-3-hydroxyphenyl)methyl]-1,3-dimethylpiperazin-2-one

• ChemBase ID: 706587
• Molecular Formular: C13H16Cl2N2O2
• Molecular Mass: 303.18434
• Monoisotopic Mass: 302.05888312
• SMILES: c1(CN2C(C(=O)N(CC2)C)C)c(c(ccc1Cl)O)Cl
• Canonical SMILES: CN1CCN(C(C1=O)C)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C13H16Cl2N2O2/c1-8-13(19)16(2)5-6-17(8)7-9-10(14)3-4-11(18)12(9)15/h3-4,8,18H,5-7H2,1-2H3
• InChIKey: UQXZZHXIJVWGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dichloro-3-hydroxyphenyl)methyl]-1,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-[(2,6-dichloro-3-hydroxyphenyl)methyl]-1,3-dimethylpiperazin-2-one
• Synonyms: 4-(2,6-dichloro-3-hydroxybenzyl)-1,3-dimethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3749814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2992117
• LogD (pH = 7.4): 2.0237076
• Log P: 2.3347988
• Molar Refractivity: 76.4163 cm^3
• Polarizability: 29.648281 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -2.62
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2