2-(2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid

• ChemBase ID: 865902
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C21H26N2O4/c1-21(15-24)7-3-9-23(14-21)12-18-10-16(17-4-2-8-22-11-17)5-6-19(18)27-13-20(25)26/h2,4-6,8,10-11,24H,3,7,9,12-15H2,1H3,(H,25,26)
• InChIKey: BJNOLEFKXOZTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-4-(pyridin-3-yl)phenoxyacetic acid
• Synonyms: (2-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-4-pyridin-3-ylphenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.304404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.793471
• LogD (pH = 7.4): -0.78459
• Log P: -0.76466876
• Molar Refractivity: 102.9142 cm^3
• Polarizability: 41.387417 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.57
• LOG S: -5.31
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 7