4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 849434
• Molecular Formular: C20H23ClN2O4
• Molecular Mass: 390.86062
• Monoisotopic Mass: 390.13463491
• SMILES: N1(C(=O)CN(Cc2c(c(cc(c2)Cl)OC)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C20H23ClN2O4/c1-25-17-6-4-5-16(11-17)23-8-7-22(13-19(23)24)12-14-9-15(21)10-18(26-2)20(14)27-3/h4-6,9-11H,7-8,12-13H2,1-3H3
• InChIKey: NPAKVRBQHOYEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(5-chloro-2,3-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 4-(5-chloro-2,3-dimethoxybenzyl)-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.527803
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5964592
• LogD (pH = 7.4): 2.649776
• Log P: 2.6504998
• Molar Refractivity: 104.3039 cm^3
• Polarizability: 40.558174 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -4.91
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6