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

• ChemBase ID: 470801
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: c1(c(c2ccc(cc2)Cl)cn[nH]1)C1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3O/c1-27-20-6-2-4-16(12-20)14-26-11-3-5-18(15-26)22-21(13-24-25-22)17-7-9-19(23)10-8-17/h2,4,6-10,12-13,18H,3,5,11,14-15H2,1H3,(H,24,25)
• InChIKey: TWIHFUGPPGEEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.656658
• Log P: 4.467219
• Molar Refractivity: 111.3336 cm^3
• Polarizability: 43.84548 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.394528
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1737531

供应商提供(Chembridge)

• Log P: 4.86
• LOG S: -5.46
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1