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

• ChemBase ID: 483273
• Molecular Formular: C23H33N5O3
• Molecular Mass: 427.53982
• Monoisotopic Mass: 427.25833994
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C23H33N5O3/c1-3-31-23(29)22-18(15-24-25-22)16-26-10-6-7-19(17-26)27-11-13-28(14-12-27)20-8-4-5-9-21(20)30-2/h4-5,8-9,15,19H,3,6-7,10-14,16-17H2,1-2H3,(H,24,25)
• InChIKey: LREFQBJUZKDBLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971511
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.25114995
• LogD (pH = 7.4): 2.0368066
• Log P: 2.7321627
• Molar Refractivity: 122.9321 cm^3
• Polarizability: 46.677643 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -2.72
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 5