2-(3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 525086
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(OCC(=O)O)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C15H21NO5/c17-11-15(20)5-2-6-16(10-15)8-12-3-1-4-13(7-12)21-9-14(18)19/h1,3-4,7,17,20H,2,5-6,8-11H2,(H,18,19)
• InChIKey: AWHLVGYUEGPZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 3-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (3-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3915133
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.487123
• LogD (pH = 7.4): -2.5283518
• Log P: -2.4865108
• Molar Refractivity: 76.8339 cm^3
• Polarizability: 30.168844 Å^3
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.16
• LOG S: -3.29
• Polar Surface Area: 90.23 Å^2
• Rotatable Bonds: 6