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

• ChemBase ID: 548871
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCN1CCC(CC1)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCCN1CCC(CC1)O
• InChI: InChI=1S/C24H29FN4O2/c1-31-23-7-5-21(6-8-23)29-17-19(24(27-29)18-3-2-4-20(25)15-18)16-26-11-14-28-12-9-22(30)10-13-28/h2-8,15,17,22,26,30H,9-14,16H2,1H3
• InChIKey: IHLJHLXRMCNZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-4-ol
• Synonyms: 1-[2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-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): -0.8926392
• LogD (pH = 7.4): 1.1225064
• Log P: 2.9722235
• Molar Refractivity: 120.8549 cm^3
• Polarizability: 48.201645 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: 3.26
• LOG S: -3.88
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7