4-chloro-2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 476060
• Molecular Formular: C21H20ClF2N3O
• Molecular Mass: 403.8528064
• Monoisotopic Mass: 403.1262964
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Clc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F)O
• InChI: InChI=1S/C21H20ClF2N3O/c22-15-6-7-19(28)14(9-15)12-27-8-2-3-13(11-27)21-16(10-25-26-21)20-17(23)4-1-5-18(20)24/h1,4-7,9-10,13,28H,2-3,8,11-12H2,(H,25,26)
• InChIKey: VVVQMKIOPZYXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 4-chloro-2-({3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 4-chloro-2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.749356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5121534
• LogD (pH = 7.4): 3.0422368
• Log P: 3.4125962
• Molar Refractivity: 107.2841 cm^3
• Polarizability: 41.239845 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.82
• LOG S: -5.54
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4