1-(5-chloro-2-methylphenyl)-4-(2-ethoxyethyl)piperazine

• ChemBase ID: 711590
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: N1(c2cc(ccc2C)Cl)CCN(CC1)CCOCC
• Canonical SMILES: CCOCCN1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C15H23ClN2O/c1-3-19-11-10-17-6-8-18(9-7-17)15-12-14(16)5-4-13(15)2/h4-5,12H,3,6-11H2,1-2H3
• InChIKey: BSFPHKDANZUHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylphenyl)-4-(2-ethoxyethyl)piperazine
• IUPAC Traditional name: 1-(5-chloro-2-methylphenyl)-4-(2-ethoxyethyl)piperazine
• Synonyms: 1-(5-chloro-2-methylphenyl)-4-(2-ethoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2143155
• LogD (pH = 7.4): 2.9072814
• Log P: 3.355708
• Molar Refractivity: 82.1748 cm^3
• Polarizability: 31.312166 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.23
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5