4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 501413
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H27N3O3/c26-21(19-13-23-24-20(19)16-5-2-1-3-6-16)25-12-4-7-18(14-25)15-8-10-17(11-9-15)22(27)28/h8-11,13,16,18H,1-7,12,14H2,(H,23,24)(H,27,28)
• InChIKey: NDUSQHUTWKKMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0702267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3818924
• LogD (pH = 7.4): 0.7077238
• Log P: 3.8270204
• Molar Refractivity: 108.3757 cm^3
• Polarizability: 40.62208 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.71
• LOG S: -5.15
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4