1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(oxan-4-yl)piperazine

• ChemBase ID: 497139
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N1(C2CCOCC2)CCN(Cc2cc(c(cc2)OC)COCC)CC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-3-24-16-18-14-17(4-5-20(18)23-2)15-21-8-10-22(11-9-21)19-6-12-25-13-7-19/h4-5,14,19H,3,6-13,15-16H2,1-2H3
• InChIKey: UWLSCPYBIMSLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(oxan-4-yl)piperazine
• Synonyms: 1-[3-(ethoxymethyl)-4-methoxybenzyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3582668
• LogD (pH = 7.4): 0.273282
• Log P: 1.7978617
• Molar Refractivity: 101.9052 cm^3
• Polarizability: 39.75704 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -3.26
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7