2-[1-(2,2-dimethylpropyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 545702
• Molecular Formular: C21H36N2O4
• Molecular Mass: 380.52154
• Monoisotopic Mass: 380.26750764
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c(OC)cc(cc1OC)OC
• InChI: InChI=1S/C21H36N2O4/c1-21(2,3)15-23-9-8-22(13-16(23)7-10-24)14-18-19(26-5)11-17(25-4)12-20(18)27-6/h11-12,16,24H,7-10,13-15H2,1-6H3
• InChIKey: CNDYKVYPBJKCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2-dimethylpropyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2,2-dimethylpropyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[1-(2,2-dimethylpropyl)-4-(2,4,6-trimethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.09
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 3.85

JChem

• Molar Refractivity: 109.0106 cm^3
• Polarizability: 42.919632 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.921761
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7244119
• LogD (pH = 7.4): 0.96277785
• Log P: 2.3406773