1-(1H-1,3-benzodiazole-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 732603
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H17N5O3/c23-15(14-19-12-3-1-2-4-13(12)20-14)21-8-5-17(6-9-21,16(24)25)22-10-7-18-11-22/h1-4,7,10-11H,5-6,8-9H2,(H,19,20)(H,24,25)
• InChIKey: QNALTCFOVNPNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-2-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-2-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-2-ylcarbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.494139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28328586
• LogD (pH = 7.4): -1.013502
• Log P: -0.26185352
• Molar Refractivity: 88.8144 cm^3
• Polarizability: 34.755096 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.11
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3