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

• ChemBase ID: 384191
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CNC1CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCC(CC1)NCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O2/c1-2-4-19(5-3-1)26-10-8-18(9-11-26)23-13-17-14-24-25-22(17)16-6-7-20-21(12-16)28-15-27-20/h1-7,12,14,18,23H,8-11,13,15H2,(H,24,25)
• InChIKey: PITYYPIHXLTCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20851542
• LogD (pH = 7.4): 1.2310607
• Log P: 3.4100142
• Molar Refractivity: 109.4741 cm^3
• Polarizability: 43.142303 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: 3.16
• LOG S: -3.66
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5