3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 633427
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H26N2O4/c1-3-19-20(10-9-15(2)23-19)28-14-21(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)22(26)27/h4,6-7,9-10,12,18H,3,5,8,11,13-14H2,1-2H3,(H,26,27)
• InChIKey: FONHNKRIEFXQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid
• Synonyms: 3-(1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0363903
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81677806
• LogD (pH = 7.4): -0.3193729
• Log P: 0.88159704
• Molar Refractivity: 105.8392 cm^3
• Polarizability: 40.774708 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -5.15
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6