3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase ID: 326079
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: n1c(onc1C)c1cnc(N2CC(C(=O)O)(CCC2)CCOC)cc1
• Canonical SMILES: COCCC1(CCCN(C1)c1ccc(cn1)c1onc(n1)C)C(=O)O
• InChI: InChI=1S/C17H22N4O4/c1-12-19-15(25-20-12)13-4-5-14(18-10-13)21-8-3-6-17(11-21,16(22)23)7-9-24-2/h4-5,10H,3,6-9,11H2,1-2H3,(H,22,23)
• InChIKey: OJYHSOJGMCKCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.4061337
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3241338
• LogD (pH = 7.4): -0.3792874
• Log P: 1.5885385
• Molar Refractivity: 102.9951 cm^3
• Polarizability: 34.835697 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.44
• LOG S: -2.56
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 6