2-{[(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 446605
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-29-21-12-17(13-22(30-2)24(21)31-3)23-18(14-26-27-23)15-28-10-7-20(8-11-28)32-16-19-6-4-5-9-25-19/h4-6,9,12-14,20H,7-8,10-11,15-16H2,1-3H3,(H,26,27)
• InChIKey: JSGRNWZVZXNDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 2-{[(1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443803
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.5469272
• LogD (pH = 7.4): 1.2115048
• Log P: 2.3283472
• Molar Refractivity: 122.8509 cm^3
• Polarizability: 48.707973 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.43
• LOG S: -3.51
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 6