2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase ID: 497904
• Molecular Formular: C20H33N3O5
• Molecular Mass: 395.49312
• Monoisotopic Mass: 395.24202117
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O)C
• InChI: InChI=1S/C20H33N3O5/c1-21-20(26)13-22(2)11-15-10-18(27-3)4-5-19(15)28-14-17(25)12-23-8-6-16(24)7-9-23/h4-5,10,16-17,24-25H,6-9,11-14H2,1-3H3,(H,21,26)
• InChIKey: WEWNSLZSDGUWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC Traditional name: 2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• Synonyms: N~2~-{2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxybenzyl}-N~1~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016671
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.3401656
• LogD (pH = 7.4): -1.7459953
• Log P: -0.799614
• Molar Refractivity: 108.0365 cm^3
• Polarizability: 42.25152 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.15
• LOG S: -3.52
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 10