1-butyl-4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one

• ChemBase ID: 527107
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: N1(C(=O)C(c2c(Cl)cccc2)O)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C16H21ClN2O3/c1-2-3-8-18-9-10-19(11-14(18)20)16(22)15(21)12-6-4-5-7-13(12)17/h4-7,15,21H,2-3,8-11H2,1H3
• InChIKey: MSXMIWFLKGEMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one
• IUPAC Traditional name: 1-butyl-4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-2-one
• Synonyms: 1-butyl-4-[(2-chlorophenyl)(hydroxy)acetyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.242972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4110566
• LogD (pH = 7.4): 1.4110506
• Log P: 1.4110568
• Molar Refractivity: 84.729 cm^3
• Polarizability: 32.960487 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.42
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5