2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol

• ChemBase ID: 436095
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: c1(c(c(cnc1CNCc1c(c(OC)ccc1)OCCCC)C)O)C
• Canonical SMILES: CCCCOc1c(CNCc2ncc(c(c2C)O)C)cccc1OC
• InChI: InChI=1S/C20H28N2O3/c1-5-6-10-25-20-16(8-7-9-18(20)24-4)12-21-13-17-15(3)19(23)14(2)11-22-17/h7-9,11,21H,5-6,10,12-13H2,1-4H3,(H,22,23)
• InChIKey: MNUXUPKOCITDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• IUPAC Traditional name: 2-({[(2-butoxy-3-methoxyphenyl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol
• Synonyms: 2-{[(2-butoxy-3-methoxybenzyl)amino]methyl}-3,5-dimethylpyridin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.79531
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4105368
• LogD (pH = 7.4): 3.7234771
• Log P: 3.8517013
• Molar Refractivity: 100.1028 cm^3
• Polarizability: 38.92259 Å^3
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.55
• LOG S: -3.74
• Polar Surface Area: 63.61 Å^2
• Rotatable Bonds: 9