1-(3-chlorophenyl)-4-(2,4-dimethoxybenzoyl)piperazin-2-one

• ChemBase ID: 495828
• Molecular Formular: C19H19ClN2O4
• Molecular Mass: 374.81816
• Monoisotopic Mass: 374.10333478
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O4/c1-25-15-6-7-16(17(11-15)26-2)19(24)21-8-9-22(18(23)12-21)14-5-3-4-13(20)10-14/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: VWMFWWBRYVCPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-(2,4-dimethoxybenzoyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-(2,4-dimethoxybenzoyl)piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-(2,4-dimethoxybenzoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288569
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1647668
• LogD (pH = 7.4): 2.1647666
• Log P: 2.1647668
• Molar Refractivity: 98.1698 cm^3
• Polarizability: 37.542442 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -4.13
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4