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

• ChemBase编号: 674323
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H33N5O/c1-3-7-24-17(2)18(14-20-24)15-21-10-12-22(13-11-21)16-19(25)23-8-5-4-6-9-23/h14H,3-13,15-16H2,1-2H3
• InChIKey: JTFJDESDFUVHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): -0.4505964
• LogD (pH = 7.4): 1.0304807
• Log P: 1.2372729
• 摩尔折射率: 113.8187 cm^3
• 极化性: 39.24163 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.92
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6