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

• ChemBase ID: 461030
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C24H33N5O3/c1-17-25-9-12-28(17)11-8-20-7-5-6-10-29(20)16-19-15-26-27-23(19)18-13-21(30-2)24(32-4)22(14-18)31-3/h9,12-15,20H,5-8,10-11,16H2,1-4H3,(H,26,27)
• InChIKey: GWAOYTHVBQTDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443699
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2999954
• LogD (pH = 7.4): 0.88326067
• Log P: 2.778973
• Molar Refractivity: 125.5007 cm^3
• Polarizability: 49.258453 Å^3
• Polar Surface Area: 77.43 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: 2.72
• LOG S: -3.18
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 6