1-(pyridin-3-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 664173
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(c(CN2CCN(Cc3cnccc3)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H27N3O3/c1-24-18-7-6-17(19(25-2)20(18)26-3)15-23-11-9-22(10-12-23)14-16-5-4-8-21-13-16/h4-8,13H,9-12,14-15H2,1-3H3
• InChIKey: AISAVGRAKZCBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-(3-pyridinylmethyl)-4-(2,3,4-trimethoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.15901074
• LogD (pH = 7.4): 1.4631112
• Log P: 1.795549
• Molar Refractivity: 102.4961 cm^3
• Polarizability: 39.9462 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.98
• LOG S: -0.15
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 4