2-{5-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 711103
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H23N3O3/c24-18(25)13-16-12-17(22-21-16)14-6-10-23(11-7-14)19(26)20(8-9-20)15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H,21,22)(H,24,25)
• InChIKey: HOZWFXRYSZACPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: (5-{1-[(1-phenylcyclopropyl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.059622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87154275
• LogD (pH = 7.4): -0.7985191
• Log P: 2.3276975
• Molar Refractivity: 97.6176 cm^3
• Polarizability: 37.258133 Å^3
• Polar Surface Area: 86.29 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.18
• Polar Surface Area: 86.29 Å^2