ethyl 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 525592
• Molecular Formular: C22H30FN5O2
• Molecular Mass: 415.5043032
• Monoisotopic Mass: 415.23835345
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H30FN5O2/c1-2-30-22(29)21-17(14-24-25-21)15-26-9-5-6-18(16-26)27-10-12-28(13-11-27)20-8-4-3-7-19(20)23/h3-4,7-8,14,18H,2,5-6,9-13,15-16H2,1H3,(H,24,25)
• InChIKey: XMFAUOOAUAIGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7311322
• LogD (pH = 7.4): 2.4967778
• Log P: 3.1301126
• Molar Refractivity: 116.6853 cm^3
• Polarizability: 43.829258 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.23
• LOG S: -3.44
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 5