2-[4-(hydroxymethyl)phenyl]-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase ID: 669920
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N(C(C(=O)O)c1ccc(cc1)CO)(Cc1ncccc1)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C16H18N2O3/c1-18(10-14-4-2-3-9-17-14)15(16(20)21)13-7-5-12(11-19)6-8-13/h2-9,15,19H,10-11H2,1H3,(H,20,21)
• InChIKey: DXQXXNQUVJOABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenyl]-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC Traditional name: [4-(hydroxymethyl)phenyl][methyl(pyridin-2-ylmethyl)amino]acetic acid
• Synonyms: [4-(hydroxymethyl)phenyl][methyl(pyridin-2-ylmethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4900444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8331796
• LogD (pH = 7.4): -1.7599423
• Log P: -0.7837787
• Molar Refractivity: 79.18 cm^3
• Polarizability: 30.874872 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -3.14
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6