N-[(2,5-dichlorophenyl)methyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide

• ChemBase ID: 716463
• Molecular Formular: C15H21Cl2N3O
• Molecular Mass: 330.25274
• Monoisotopic Mass: 329.10616767
• SMILES: N1(C(CC(=O)NCc2c(ccc(c2)Cl)Cl)CN(CC1)C)C
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1cc(Cl)ccc1Cl)C
• InChI: InChI=1S/C15H21Cl2N3O/c1-19-5-6-20(2)13(10-19)8-15(21)18-9-11-7-12(16)3-4-14(11)17/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,18,21)
• InChIKey: DTWPPIOSJKYGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dichlorophenyl)methyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
• IUPAC Traditional name: N-[(2,5-dichlorophenyl)methyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
• Synonyms: N-(2,5-dichlorobenzyl)-2-(1,4-dimethyl-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.242024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.80203915
• LogD (pH = 7.4): 0.92801064
• Log P: 2.161348
• Molar Refractivity: 87.4335 cm^3
• Polarizability: 34.17995 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -1.93
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4