4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenol

• ChemBase ID: 569436
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1O)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C22H22N2O3/c1-24(11-9-19-4-2-3-10-23-19)14-18-12-16(5-7-20(18)25)17-6-8-21-22(13-17)27-15-26-21/h2-8,10,12-13,25H,9,11,14-15H2,1H3
• InChIKey: PIGQJEQUWOAZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenol
• Synonyms: 4-(1,3-benzodioxol-5-yl)-2-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.196201
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41092196
• LogD (pH = 7.4): 1.8535607
• Log P: 2.5928385
• Molar Refractivity: 104.1176 cm^3
• Polarizability: 41.869583 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -3.58
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6