1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol

• ChemBase ID: 397368
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: n1c(c(cn1c1ccccc1)CNCCN1CCC(CC1)O)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCN1CCC(CC1)O)c1ccccc1
• InChI: InChI=1S/C24H29FN4O2/c1-31-21-7-8-22(23(25)15-21)24-18(17-29(27-24)19-5-3-2-4-6-19)16-26-11-14-28-12-9-20(30)10-13-28/h2-8,15,17,20,26,30H,9-14,16H2,1H3
• InChIKey: ZBXJXDGNSUICKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• Synonyms: 1-[2-({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.89002275
• LogD (pH = 7.4): 1.1259782
• Log P: 2.9722235
• Molar Refractivity: 120.8549 cm^3
• Polarizability: 48.20802 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.09
• LOG S: -3.75
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7