2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 503166
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: N1(Cc2ccc(OCC(=O)O)cc2)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C16H23NO4/c1-20-11-14-4-2-3-9-17(14)10-13-5-7-15(8-6-13)21-12-16(18)19/h5-8,14H,2-4,9-12H2,1H3,(H,18,19)
• InChIKey: GLZJUPKAPRCRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 4-{[2-(methoxymethyl)piperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: (4-{[2-(methoxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1908762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6341208
• LogD (pH = 7.4): -0.6460221
• Log P: -0.6332991
• Molar Refractivity: 80.0042 cm^3
• Polarizability: 31.426134 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -4.72
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7