1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 755642
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)CCOc1ccccc1)n1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-2-18(23-10-6-9-20-23)19(24)22-13-11-21(12-14-22)15-16-25-17-7-4-3-5-8-17/h3-10,18H,2,11-16H2,1H3
• InChIKey: QODIICAZODXSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 1-(2-phenoxyethyl)-4-[2-(1H-pyrazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9618457
• LogD (pH = 7.4): 2.0368078
• Log P: 2.1019545
• 摩尔折射率: 108.2818 cm^3
• 极化性: 37.828503 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7