4-chloro-2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 454813
• Molecular Formular: C21H21ClFN3O
• Molecular Mass: 385.8623432
• Monoisotopic Mass: 385.13571821
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H21ClFN3O/c22-17-6-7-20(27)16(9-17)13-26-8-2-4-15(12-26)21-19(11-24-25-21)14-3-1-5-18(23)10-14/h1,3,5-7,9-11,15,27H,2,4,8,12-13H2,(H,24,25)
• InChIKey: IOHOEJRYVDNTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-chloro-2-({3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 4-chloro-2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7558603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3230946
• LogD (pH = 7.4): 2.823729
• Log P: 3.2289243
• Molar Refractivity: 107.0677 cm^3
• Polarizability: 41.551292 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.66
• LOG S: -5.56
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4