4-[(6-methylpyridin-3-yl)oxy]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 651840
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: n1c(occ1CN1CCC(C(=O)O)(Oc2cnc(cc2)C)CC1)C(C)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)Cc1coc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-13(2)17-21-15(12-25-17)11-22-8-6-19(7-9-22,18(23)24)26-16-5-4-14(3)20-10-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)
• InChIKey: SFOZJPHXYKQGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methylpyridin-3-yl)oxy]-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0911078
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1636683
• LogD (pH = 7.4): -1.4927709
• Log P: -1.0976269
• Molar Refractivity: 94.9732 cm^3
• Polarizability: 37.12857 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.64
• LOG S: -5.29
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6