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

• ChemBase ID: 678619
• Molecular Formular: C24H28ClN3O3
• Molecular Mass: 441.95042
• Monoisotopic Mass: 441.18191945
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2c(cc(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl)OC
• InChI: InChI=1S/C24H28ClN3O3/c1-29-21-12-23(31-3)22(30-2)11-18(21)15-28-10-4-5-17(14-28)24-20(13-26-27-24)16-6-8-19(25)9-7-16/h6-9,11-13,17H,4-5,10,14-15H2,1-3H3,(H,26,27)
• InChIKey: QQJULMBGCKMTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[4-(4-chlorophenyl)-2H-pyrazol-3-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• Synonyms: 3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2,4,5-trimethoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.394526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2994593
• LogD (pH = 7.4): 3.055289
• Log P: 4.151876
• Molar Refractivity: 124.26 cm^3
• Polarizability: 48.85727 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.59
• LOG S: -5.67
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 4