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

• ChemBase ID: 830490
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2c(c3c(cc(cc3)OC)OC)n[nH]c2)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]cc1CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-29-18-9-10-19(22(12-18)30-2)23-17(13-25-27-23)15-28-11-5-6-16(14-28)24-26-20-7-3-4-8-21(20)31-24/h3-4,7-10,12-13,16H,5-6,11,14-15H2,1-2H3,(H,25,27)
• InChIKey: LEPVNOMIKSBSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.310792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6545238
• LogD (pH = 7.4): 2.2686956
• Log P: 3.8318536
• Molar Refractivity: 118.7267 cm^3
• Polarizability: 47.998737 Å^3
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.13
• LOG S: -4.55
• Polar Surface Area: 76.41 Å^2
• Rotatable Bonds: 4