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

• ChemBase ID: 693706
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)O)CN1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C20H25N3O4/c1-20(14-24)6-2-9-23(13-20)11-16-10-15(19-21-7-3-8-22-19)4-5-17(16)27-12-18(25)26/h3-5,7-8,10,24H,2,6,9,11-14H2,1H3,(H,25,26)
• InChIKey: QNBYMZKVGHOXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2
• Log P: 1.55
• LOG S: -5.3
• Polar Surface Area: 95.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.119887
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.92102945
• LogD (pH = 7.4): -0.9723168
• Log P: -0.9216211
• Molar Refractivity: 112.0103 cm^3
• Polarizability: 39.832535 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 7