1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 672749
• Molecular Formular: C23H24ClF2N3O2
• Molecular Mass: 447.9053664
• Monoisotopic Mass: 447.15251114
• SMILES: c1(c(C2CN(Cc3c(cc(c(c3)OC)OC)Cl)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2[nH]ncc2c2c(F)cccc2F)c(cc1OC)Cl
• InChI: InChI=1S/C23H24ClF2N3O2/c1-30-20-9-15(17(24)10-21(20)31-2)13-29-8-4-5-14(12-29)23-16(11-27-28-23)22-18(25)6-3-7-19(22)26/h3,6-7,9-11,14H,4-5,8,12-13H2,1-2H3,(H,27,28)
• InChIKey: ATTHSMBIXSOKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2-chloro-4,5-dimethoxybenzyl)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.242821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1414256
• LogD (pH = 7.4): 3.903953
• Log P: 4.594951
• Molar Refractivity: 118.2296 cm^3
• Polarizability: 45.69074 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.97
• LOG S: -5.55
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4