6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxylic acid

• ChemBase ID: 647260
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c1(C(=O)O)cnc(c2c(CN3CCOCC3)cccc2)cc1
• Canonical SMILES: OC(=O)c1ccc(nc1)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H18N2O3/c20-17(21)13-5-6-16(18-11-13)15-4-2-1-3-14(15)12-19-7-9-22-10-8-19/h1-6,11H,7-10,12H2,(H,20,21)
• InChIKey: WTYDTIGZHOGJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[2-(morpholin-4-ylmethyl)phenyl]pyridine-3-carboxylic acid
• Synonyms: 6-[2-(4-morpholinylmethyl)phenyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.6109006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4987631
• LogD (pH = 7.4): -0.8191317
• Log P: -0.5037302
• Molar Refractivity: 83.5387 cm^3
• Polarizability: 33.401127 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -1.44
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4