1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 818764
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(c(C2CN(Cc3c4OCOc4ccc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H22FN3O2/c23-18-7-1-4-15(10-18)19-11-24-25-21(19)16-6-3-9-26(12-16)13-17-5-2-8-20-22(17)28-14-27-20/h1-2,4-5,7-8,10-11,16H,3,6,9,12-14H2,(H,24,25)
• InChIKey: HQBSCYXQTZRBRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-4-ylmethyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7602199
• LogD (pH = 7.4): 2.4651704
• Log P: 3.7867806
• Molar Refractivity: 106.0489 cm^3
• Polarizability: 41.554604 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -4.99
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4