3-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 376321
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(onc1C)CC1CCN(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-12-18-16(23-19-12)10-13-5-7-20(8-6-13)11-14-3-2-4-15(9-14)17(21)22/h2-4,9,13H,5-8,10-11H2,1H3,(H,21,22)
• InChIKey: AULDKLKKBGCDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 3-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.54915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4980577
• LogD (pH = 7.4): -0.5175184
• Log P: -0.49605858
• Molar Refractivity: 87.9094 cm^3
• Polarizability: 32.74879 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -2.99
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5