1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 649655
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C18H29N3O2/c1-14-17(22-2)5-4-15(18(14)23-3)13-20-8-10-21(11-9-20)16-6-7-19-12-16/h4-5,16,19H,6-13H2,1-3H3
• InChIKey: JSTVUZJSASNIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-(2,4-dimethoxy-3-methylbenzyl)-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5312328
• LogD (pH = 7.4): -1.7303873
• Log P: 1.5436394
• Molar Refractivity: 93.9094 cm^3
• Polarizability: 36.82669 Å^3
• Polar Surface Area: 36.97 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -1.04
• Polar Surface Area: 36.97 Å^2