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

• ChemBase ID: 818003
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)8-17-9-18(23-22-17)12-24-7-3-4-16(11-24)21-15-5-6-19-20(10-15)26-13-25-19/h5-6,9-10,14,16,21H,3-4,7-8,11-13H2,1-2H3,(H,22,23)
• InChIKey: KYOCWAKZVDLJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354641
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3292975
• LogD (pH = 7.4): 2.86822
• Log P: 3.117267
• Molar Refractivity: 103.8501 cm^3
• Polarizability: 39.464436 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -3.75
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5