2-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 852827
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: n1(ncc(c1)C)CC(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)Cn1ncc(c1)C)C
• InChI: InChI=1S/C18H31N5O/c1-15-12-19-23(13-15)14-18(24)22-6-4-17(5-7-22)16(2)21-10-8-20(3)9-11-21/h12-13,16-17H,4-11,14H2,1-3H3
• InChIKey: QGAQLDONHOURNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-(4-methylpyrazol-1-yl)ethanone
• Synonyms: 1-methyl-4-(1-{1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}ethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.550711
• LogD (pH = 7.4): -1.1361884
• Log P: 0.78402156
• Molar Refractivity: 108.4408 cm^3
• Polarizability: 37.484962 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -2.11
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4