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

• ChemBase ID: 394107
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(c(c[nH]n1)CNCC1(N2CCCCC2)CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CCC(CC1)(CNCc1c[nH]nc1c1ccc2c(c1)OCO2)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-3-9-23(10-4-1,27-11-5-2-6-12-27)16-24-14-19-15-25-26-22(19)18-7-8-20-21(13-18)29-17-28-20/h7-8,13,15,24H,1-6,9-12,14,16-17H2,(H,25,26)
• InChIKey: NGITXEPPJYAJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.019324968
• LogD (pH = 7.4): 1.381186
• Log P: 4.084138
• Molar Refractivity: 114.5894 cm^3
• Polarizability: 46.09621 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: 5
• H Donor: 2
• Log P: 4.37
• LOG S: -2.62
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 6