1-(1H-1,3-benzodiazole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 709743
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C17H17N5O3/c23-15(12-2-3-13-14(10-12)19-11-18-13)21-8-4-17(5-9-21,16(24)25)22-7-1-6-20-22/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)(H,24,25)
• InChIKey: FFCQQBQZWLFVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(1H-benzimidazol-5-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5582285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1194341
• LogD (pH = 7.4): -2.6684046
• Log P: -0.51322097
• Molar Refractivity: 100.3891 cm^3
• Polarizability: 34.73842 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: -0.25
• LOG S: -2.77
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3