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

• ChemBase编号: 484470
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)(N1CCCCC1)CN1CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)N1CCCCC1)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H29N5O2/c24-17(6-4-5-16-13-19-20-14-16)23-11-9-21(10-12-23)15-18(25)22-7-2-1-3-8-22/h13-14H,1-12,15H2,(H,19,20)
• InChIKey: ZCNWRNUZPLGVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21805683
• LogD (pH = 7.4): 0.24974394
• Log P: 0.2606035
• 摩尔折射率: 97.7629 cm^3
• 极化性: 37.260357 Å^3
• 极化表面积: 72.54 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: 1
• Log P: 1.33
• LOG S: -2.87
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6