2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 564799
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C22H29N5O3/c1-26-10-8-23-22(26)17-7-5-6-9-27(17)14-16-13-24-25-20(16)15-11-18(28-2)21(30-4)19(12-15)29-3/h8,10-13,17H,5-7,9,14H2,1-4H3,(H,24,25)
• InChIKey: JGSGHOOJNRUFRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 2-(1-methylimidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• Synonyms: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443574
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1784011
• LogD (pH = 7.4): 2.5502126
• Log P: 2.7440565
• Molar Refractivity: 116.1203 cm^3
• Polarizability: 45.64906 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.93
• LOG S: -3.33
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 4