1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase ID: 832052
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H33N5O/c1-4-20-18(3)22(25-24-20)23(29)28-11-7-9-19(16-28)26-12-14-27(15-13-26)21-10-6-5-8-17(21)2/h5-6,8,10,19H,4,7,9,11-16H2,1-3H3,(H,24,25)
• InChIKey: DSUUIOOALMSYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• Synonyms: 1-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5521755
• LogD (pH = 7.4): 3.2030547
• Log P: 3.576621
• Molar Refractivity: 119.5744 cm^3
• Polarizability: 44.486217 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -5.31
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3