1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 661461
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)c1cc2nc[nH]c2cc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H15N3O4/c18-12(9-1-2-10-11(7-9)16-8-15-10)17-5-3-14(21,4-6-17)13(19)20/h1-2,7-8,21H,3-6H2,(H,15,16)(H,19,20)
• InChIKey: HFFIPVZJQNKXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-5-ylcarbonyl)-4-hydroxy-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5347726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.042167
• LogD (pH = 7.4): -3.5899453
• Log P: -1.430445
• Molar Refractivity: 73.689 cm^3
• Polarizability: 28.97559 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.61
• LOG S: -1.25
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 2