4-{[3-(pyridin-2-yl)phenyl]methyl}morpholine-2-carboxylic acid

• ChemBase ID: 458638
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: C1(C(=O)O)CN(Cc2cc(c3ncccc3)ccc2)CCO1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C17H18N2O3/c20-17(21)16-12-19(8-9-22-16)11-13-4-3-5-14(10-13)15-6-1-2-7-18-15/h1-7,10,16H,8-9,11-12H2,(H,20,21)
• InChIKey: PRQLUKGPVBKRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(pyridin-2-yl)phenyl]methyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{[3-(pyridin-2-yl)phenyl]methyl}morpholine-2-carboxylic acid
• Synonyms: 4-[3-(2-pyridinyl)benzyl]-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.951828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50203425
• LogD (pH = 7.4): -0.78603506
• Log P: -0.5005872
• Molar Refractivity: 82.1124 cm^3
• Polarizability: 33.42477 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -4.6
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4