1-(3-chloro-2-fluorobenzoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 523275
• Molecular Formular: C16H15ClFN3O3
• Molecular Mass: 351.7600032
• Monoisotopic Mass: 351.07859726
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(c(Cl)ccc2)F)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cccc(c1F)Cl)n1cccn1
• InChI: InChI=1S/C16H15ClFN3O3/c17-12-4-1-3-11(13(12)18)14(22)20-9-5-16(6-10-20,15(23)24)21-8-2-7-19-21/h1-4,7-8H,5-6,9-10H2,(H,23,24)
• InChIKey: JPUKOCLLZXPKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-fluorobenzoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-chloro-2-fluorobenzoyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-chloro-2-fluorobenzoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15102309
• LogD (pH = 7.4): -1.447563
• Log P: 1.7738885
• Molar Refractivity: 96.4998 cm^3
• Polarizability: 32.148155 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.72
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3