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

• ChemBase ID: 820878
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H28N4O3/c1-28-19-7-8-21(22(11-19)29-2)23-18(13-25-26-23)14-27-10-4-6-20(15-27)30-16-17-5-3-9-24-12-17/h3,5,7-9,11-13,20H,4,6,10,14-16H2,1-2H3,(H,25,26)
• InChIKey: MPUQEFAJZPPQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310777
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20122685
• LogD (pH = 7.4): 2.0109117
• Log P: 2.8619494
• Molar Refractivity: 116.6891 cm^3
• Polarizability: 46.195057 Å^3
• Polar Surface Area: 72.5 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: 2.38
• LOG S: -3.44
• Polar Surface Area: 72.5 Å^2
• Rotatable Bonds: 6