1-(1,3-benzoxazol-2-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 757762
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c1(nc2c(o1)cccc2)N1CCC(C(=O)O)(CC1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)c1nc2c(o1)cccc2)C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-13-6-7-14(12-20-13)26-19(17(23)24)8-10-22(11-9-19)18-21-15-4-2-3-5-16(15)25-18/h2-7,12H,8-11H2,1H3,(H,23,24)
• InChIKey: IYFRTNJUKPBAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-(1,3-benzoxazol-2-yl)-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8261573
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.73834074
• LogD (pH = 7.4): -0.733662
• Log P: 0.95884967
• Molar Refractivity: 93.1682 cm^3
• Polarizability: 36.940277 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.16
• LOG S: -4.08
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4