4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 473147
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C21H23N3O3/c1-16-5-2-3-6-17(16)15-23-12-9-21(10-13-23,20(25)26)24-11-8-18(22-24)19-7-4-14-27-19/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,25,26)
• InChIKey: ABVVCWDZSPNEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-(2-methylbenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.018692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7242068
• LogD (pH = 7.4): 0.732223
• Log P: 0.7341401
• Molar Refractivity: 113.3458 cm^3
• Polarizability: 40.517365 Å^3
• Polar Surface Area: 71.5 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: 3.58
• LOG S: -6.99
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5