{3-[4-(4-chlorophenyl)piperazin-1-yl]propyl}diethylamine

• ChemBase ID: 668592
• Molecular Formular: C17H28ClN3
• Molecular Mass: 309.87732
• Monoisotopic Mass: 309.19717559
• SMILES: N1(c2ccc(cc2)Cl)CCN(CC1)CCCN(CC)CC
• Canonical SMILES: CCN(CCCN1CCN(CC1)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C17H28ClN3/c1-3-19(4-2)10-5-11-20-12-14-21(15-13-20)17-8-6-16(18)7-9-17/h6-9H,3-5,10-15H2,1-2H3
• InChIKey: YXHUMXSDRMTQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(4-chlorophenyl)piperazin-1-yl]propyl}diethylamine
• IUPAC Traditional name: {3-[4-(4-chlorophenyl)piperazin-1-yl]propyl}diethylamine
• Synonyms: 3-[4-(4-chlorophenyl)-1-piperazinyl]-N,N-diethyl-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1513344
• LogD (pH = 7.4): 0.51971424
• Log P: 3.3246741
• Molar Refractivity: 93.7232 cm^3
• Polarizability: 35.90838 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.01
• LOG S: -2.19
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4