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

• ChemBase ID: 839307
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: N1(CCN(Cc2cc(c(cc2)OC)COCC)CC1)C1CCNC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C19H31N3O2/c1-3-24-15-17-12-16(4-5-19(17)23-2)14-21-8-10-22(11-9-21)18-6-7-20-13-18/h4-5,12,18,20H,3,6-11,13-15H2,1-2H3
• InChIKey: ZDHLKLDIUCZBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-[3-(ethoxymethyl)-4-methoxybenzyl]-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.806608
• LogD (pH = 7.4): -1.9343303
• Log P: 1.420474
• Molar Refractivity: 98.7207 cm^3
• Polarizability: 38.75706 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.15
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7