4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3-(propan-2-yl)piperazin-2-one

• ChemBase ID: 597080
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C15H19ClN2O3/c1-9(2)14-15(21)17-5-6-18(14)13(20)8-10-3-4-12(19)11(16)7-10/h3-4,7,9,14,19H,5-6,8H2,1-2H3,(H,17,21)
• InChIKey: AHSFXQAJFCMYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3-isopropylpiperazin-2-one
• Synonyms: 4-[(3-chloro-4-hydroxyphenyl)acetyl]-3-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.933252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7297467
• LogD (pH = 7.4): 1.6206383
• Log P: 1.7313342
• Molar Refractivity: 80.0909 cm^3
• Polarizability: 31.131084 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.29
• LOG S: -2.37
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2