N-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)piperidin-4-amine

• ChemBase ID: 367571
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CNC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)NCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23FN4O2/c23-18-3-1-2-4-19(18)27-9-7-17(8-10-27)24-12-16-13-25-26-22(16)15-5-6-20-21(11-15)29-14-28-20/h1-6,11,13,17,24H,7-10,12,14H2,(H,25,26)
• InChIKey: KANVHYOXOBCZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)piperidin-4-amine
• IUPAC Traditional name: N-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)piperidin-4-amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-1-(2-fluorophenyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36520112
• LogD (pH = 7.4): 1.3739474
• Log P: 3.552716
• Molar Refractivity: 109.6905 cm^3
• Polarizability: 42.773632 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.47
• LOG S: -3.84
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5