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

• ChemBase编号: 767273
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H26N4O2/c24-19(8-4-5-17-15-20-21-16-17)23-11-9-22(10-12-23)13-14-25-18-6-2-1-3-7-18/h1-3,6-7,15-16H,4-5,8-14H2,(H,20,21)
• InChIKey: XNHONVKSIMXOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(2-phenoxyethyl)-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): 0.677918
• LogD (pH = 7.4): 1.8507766
• Log P: 1.9358941
• 摩尔折射率: 98.4729 cm^3
• 极化性: 37.827854 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.54
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8