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

• ChemBase ID: 389498
• Molecular Formular: C22H20ClF2N3O2
• Molecular Mass: 431.8629064
• Monoisotopic Mass: 431.12121102
• SMILES: c1(c(C2CN(Cc3c(cc4c(c3)OCO4)Cl)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C22H20ClF2N3O2/c23-16-8-20-19(29-12-30-20)7-14(16)11-28-6-2-3-13(10-28)22-15(9-26-27-22)21-17(24)4-1-5-18(21)25/h1,4-5,7-9,13H,2-3,6,10-12H2,(H,26,27)
• InChIKey: GRZJBKIQVYSHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1159215
• LogD (pH = 7.4): 3.873594
• Log P: 4.5335274
• Molar Refractivity: 111.0701 cm^3
• Polarizability: 43.13589 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -5.17
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4