2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 588070
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(CC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)nccc1C
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)Cn1nccc1C
• InChI: InChI=1S/C17H27N5O2/c1-15-5-6-18-22(15)14-17(24)21-11-9-19(10-12-21)13-16(23)20-7-3-2-4-8-20/h5-6H,2-4,7-14H2,1H3
• InChIKey: YDOBPQYCVLSWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8978229
• LogD (pH = 7.4): -0.47430277
• Log P: -0.46506143
• 摩尔折射率: 103.7036 cm^3
• 极化性: 35.34747 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4