1-[(2-chloro-4-fluorophenyl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 480128
• Molecular Formular: C16H17ClFN3O2
• Molecular Mass: 337.7764832
• Monoisotopic Mass: 337.0993327
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H17ClFN3O2/c17-14-9-13(18)2-1-12(14)10-20-6-3-16(4-7-20,15(22)23)21-8-5-19-11-21/h1-2,5,8-9,11H,3-4,6-7,10H2,(H,22,23)
• InChIKey: PTOQCQOTEQBPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0281684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35124156
• LogD (pH = 7.4): 0.30548486
• Log P: 0.33878106
• Molar Refractivity: 85.1188 cm^3
• Polarizability: 32.555405 Å^3
• Polar Surface Area: 58.36 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: 1.73
• LOG S: -5.21
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4