4-{[(1-hydroxybutan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase ID: 613316
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: c1(c(cc(CN(Cc2cnccc2)C(CO)CC)cc1C)C)OC(=O)C
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1cc(C)c(c(c1)C)OC(=O)C)CO
• InChI: InChI=1S/C21H28N2O3/c1-5-20(14-24)23(12-18-7-6-8-22-11-18)13-19-9-15(2)21(16(3)10-19)26-17(4)25/h6-11,20,24H,5,12-14H2,1-4H3
• InChIKey: HIQSWEGPKIBEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-hydroxybutan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC Traditional name: 4-{[(1-hydroxybutan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• Synonyms: 4-{[[1-(hydroxymethyl)propyl](pyridin-3-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4916631
• LogD (pH = 7.4): 2.2543
• Log P: 3.3045425
• Molar Refractivity: 103.5063 cm^3
• Polarizability: 40.16926 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -1.94
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 9