1-{1-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}-4-methylpiperazine

• ChemBase ID: 792727
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H31N5O/c1-4-23-17(5-8-19-23)18(24)22-9-6-16(7-10-22)15(2)21-13-11-20(3)12-14-21/h5,8,15-16H,4,6-7,9-14H2,1-3H3
• InChIKey: XQXKZGAJJYXYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.0
• LOG S: -2.09
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 109.1973 cm^3
• Polarizability: 37.273197 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.607635
• LogD (pH = 7.4): -1.1931999
• Log P: 0.7270089