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

• ChemBase ID: 313331
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H28N4O2/c1-16-5-6-17(2)21(10-16)24-18(12-25-27-24)13-28-9-3-4-20(14-28)26-19-7-8-22-23(11-19)30-15-29-22/h5-8,10-12,20,26H,3-4,9,13-15H2,1-2H3,(H,25,27)
• InChIKey: ZALKKSKVKGNUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6094668
• LogD (pH = 7.4): 3.312196
• Log P: 4.642042
• Molar Refractivity: 120.3956 cm^3
• Polarizability: 46.67324 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: 4.47
• LOG S: -4.01
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5