4-(1H-imidazol-1-yl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 829430
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cnn(c1)c1ccccc1)n1cncc1
• InChI: InChI=1S/C19H21N5O2/c25-18(26)19(23-11-8-20-15-23)6-9-22(10-7-19)13-16-12-21-24(14-16)17-4-2-1-3-5-17/h1-5,8,11-12,14-15H,6-7,9-10,13H2,(H,25,26)
• InChIKey: OSWBZVQDMLDLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0867772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3598874
• LogD (pH = 7.4): -0.7354073
• Log P: -0.75924575
• Molar Refractivity: 98.4593 cm^3
• Polarizability: 38.007664 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -5.04
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5