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

• ChemBase ID: 591004
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)21-18(15-23-24-21)16-25-10-6-9-20(17-25)27-13-11-26(12-14-27)19-7-4-3-5-8-19/h3-5,7-8,15,20H,2,6,9-14,16-17H2,1H3,(H,23,24)
• InChIKey: RYCVVBWWZKVBQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.976862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17466855
• LogD (pH = 7.4): 1.9531366
• Log P: 2.847407
• Molar Refractivity: 116.4689 cm^3
• Polarizability: 44.155407 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: 2.92
• LOG S: -2.87
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 5