2-(1-ethylpiperidin-3-yl)-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 437225
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H19N3O2/c1-2-18-7-3-4-11(9-18)14-16-12-6-5-10(15(19)20)8-13(12)17-14/h5-6,8,11H,2-4,7,9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: HWHVKFFCDWCMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-3-yl)-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-(1-ethylpiperidin-3-yl)-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(1-ethylpiperidin-3-yl)-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.912253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9651967
• LogD (pH = 7.4): -0.6985313
• Log P: -0.70187265
• Molar Refractivity: 76.9863 cm^3
• Polarizability: 30.581114 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -1.59
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3