1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-propoxypropan-1-one

• ChemBase ID: 847432
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(C(=O)C(OCCC)C)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCCOC(C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H25ClN2O2/c1-3-12-22-14(2)17(21)20-10-8-19(9-11-20)13-15-4-6-16(18)7-5-15/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: ZLLFEVAOSYGUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-propoxypropan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-propoxypropan-1-one
• Synonyms: 1-(4-chlorobenzyl)-4-(2-propoxypropanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.265392
• LogD (pH = 7.4): 2.8505971
• Log P: 2.8666742
• Molar Refractivity: 89.9467 cm^3
• Polarizability: 35.14476 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.13
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6