1-({2-[4-(1-methoxyethyl)phenoxy]phenyl}methyl)-4-methylpiperazine

• ChemBase ID: 719469
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(c(Oc2ccc(cc2)C(OC)C)cccc1)CN1CCN(CC1)C
• Canonical SMILES: COC(c1ccc(cc1)Oc1ccccc1CN1CCN(CC1)C)C
• InChI: InChI=1S/C21H28N2O2/c1-17(24-3)18-8-10-20(11-9-18)25-21-7-5-4-6-19(21)16-23-14-12-22(2)13-15-23/h4-11,17H,12-16H2,1-3H3
• InChIKey: CLJYMTGZCWMNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[4-(1-methoxyethyl)phenoxy]phenyl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({2-[4-(1-methoxyethyl)phenoxy]phenyl}methyl)-4-methylpiperazine
• Synonyms: 1-{2-[4-(1-methoxyethyl)phenoxy]benzyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.98087513
• LogD (pH = 7.4): 2.7538388
• Log P: 3.5544012
• Molar Refractivity: 102.8775 cm^3
• Polarizability: 40.26636 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.24
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6