2-ethyl-4-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)-1-methylpiperazine

• ChemBase ID: 393612
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(Cc2c(OCc3cc(OC)ccc3)cccc2)CC(N(CC1)C)CC
• Canonical SMILES: CCC1CN(CCN1C)Cc1ccccc1OCc1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O2/c1-4-20-16-24(13-12-23(20)2)15-19-9-5-6-11-22(19)26-17-18-8-7-10-21(14-18)25-3/h5-11,14,20H,4,12-13,15-17H2,1-3H3
• InChIKey: NSFQCCFGCXLDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)-1-methylpiperazine
• IUPAC Traditional name: 2-ethyl-4-({2-[(3-methoxyphenyl)methoxy]phenyl}methyl)-1-methylpiperazine
• Synonyms: 2-ethyl-4-{2-[(3-methoxybenzyl)oxy]benzyl}-1-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0819927
• LogD (pH = 7.4): 2.7877162
• Log P: 4.10999
• Molar Refractivity: 107.1326 cm^3
• Polarizability: 42.03904 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -3.71
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7