3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 683537
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: n1c(c2cc(C(=O)O)ccc2)ccc(CN2CCOCC2)c1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C17H18N2O3/c20-17(21)15-3-1-2-14(10-15)16-5-4-13(11-18-16)12-19-6-8-22-9-7-19/h1-5,10-11H,6-9,12H2,(H,20,21)
• InChIKey: MXMZVXOMRUVEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid
• Synonyms: 3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9618385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3053209
• LogD (pH = 7.4): -0.8962061
• Log P: -0.3125482
• Molar Refractivity: 83.5387 cm^3
• Polarizability: 33.396877 Å^3
• Polar Surface Area: 62.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -2.61
• Polar Surface Area: 62.66 Å^2