1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 838464
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc2c1non2)n1ccnc1C
• InChI: InChI=1S/C17H19N5O3/c1-12-18-7-10-22(12)17(16(23)24)5-8-21(9-6-17)11-13-3-2-4-14-15(13)20-25-19-14/h2-4,7,10H,5-6,8-9,11H2,1H3,(H,23,24)
• InChIKey: SMZJWELUXYWGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7419224
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5728018
• LogD (pH = 7.4): -1.6213434
• Log P: -1.570446
• Molar Refractivity: 90.6151 cm^3
• Polarizability: 35.3602 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.08
• LOG S: -4.68
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4