4-(4-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 614993
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)O)(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(Oc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H22ClN3O3/c1-2-22-13-14(11-20-22)12-21-9-7-18(8-10-21,17(23)24)25-16-5-3-15(19)4-6-16/h3-6,11,13H,2,7-10,12H2,1H3,(H,23,24)
• InChIKey: RJAOIYUFIAMVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-[(1-ethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorophenoxy)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9540854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06759184
• LogD (pH = 7.4): -0.16161467
• Log P: -0.06883542
• Molar Refractivity: 107.1661 cm^3
• Polarizability: 37.102974 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -4.2
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6