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

• ChemBase ID: 314734
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c3nc([nH]c3ccc2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cccc2c1nc([nH]2)C)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c1-12-20-14-5-2-4-13(15(14)21-12)16(24)22-10-6-18(7-11-22,17(25)26)23-9-3-8-19-23/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21)(H,25,26)
• InChIKey: HLXADBQBCGRPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4841733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2214261
• LogD (pH = 7.4): -2.6159127
• Log P: -0.82944655
• Molar Refractivity: 104.8298 cm^3
• Polarizability: 36.501335 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: -0.06
• LOG S: -3.04
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3