1-(3-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]-5-methylpiperazin-2-one

• ChemBase ID: 568009
• Molecular Formular: C18H19ClN2O2
• Molecular Mass: 330.80866
• Monoisotopic Mass: 330.11350554
• SMILES: N1(C(=O)CN(C(C1)C)Cc1cc(O)ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O2/c1-13-10-21(16-6-3-5-15(19)9-16)18(23)12-20(13)11-14-4-2-7-17(22)8-14/h2-9,13,22H,10-12H2,1H3
• InChIKey: SYYBJMKLSVDWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]-5-methylpiperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]-5-methylpiperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-(3-hydroxybenzyl)-5-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7953858
• LogD (pH = 7.4): 3.2228198
• Log P: 3.2365234
• Molar Refractivity: 91.314 cm^3
• Polarizability: 35.4303 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.69
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3