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

• ChemBase ID: 728588
• Molecular Formular: C23H26ClN3O2
• Molecular Mass: 411.92444
• Monoisotopic Mass: 411.17135477
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClN3O2/c1-28-21-10-5-16(12-22(21)29-2)14-27-11-3-4-18(15-27)23-20(13-25-26-23)17-6-8-19(24)9-7-17/h5-10,12-13,18H,3-4,11,14-15H2,1-2H3,(H,25,26)
• InChIKey: LYNDZWSFSIWDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3945265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1626316
• LogD (pH = 7.4): 2.8004248
• Log P: 4.3095474
• Molar Refractivity: 117.7968 cm^3
• Polarizability: 46.347927 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.6
• LOG S: -5.46
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4