1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 341377
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c12c(CN3CCC(C(=O)O)(Oc4c(OC)cccc4)CC3)cccc1non2
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)Cc1cccc2c1non2)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-26-16-7-2-3-8-17(16)27-20(19(24)25)9-11-23(12-10-20)13-14-5-4-6-15-18(14)22-28-21-15/h2-8H,9-13H2,1H3,(H,24,25)
• InChIKey: NLOBUWYYSUIQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5853808
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.2648466
• LogD (pH = 7.4): -0.29393366
• Log P: -0.2628353
• Molar Refractivity: 101.2493 cm^3
• Polarizability: 39.974915 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.7
• LOG S: -6.37
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 6