1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 446949
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H21N3O3/c23-17(16-13-15(16)14-5-2-1-3-6-14)21-11-7-19(8-12-21,18(24)25)22-10-4-9-20-22/h1-6,9-10,15-16H,7-8,11-13H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: NOUYQGCGTXMQOE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6554797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2930841
• LogD (pH = 7.4): -1.7662226
• Log P: 1.4385096
• Molar Refractivity: 102.8509 cm^3
• Polarizability: 35.426205 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.17
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4