1-phenyl-3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 647108
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: C1(=O)C(C(=O)N2CCN(c3nccnc3)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H21N5O2/c25-18(16-6-9-24(19(16)26)15-4-2-1-3-5-15)23-12-10-22(11-13-23)17-14-20-7-8-21-17/h1-5,7-8,14,16H,6,9-13H2
• InChIKey: OLSNPQSKQYXKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-phenyl-3-[4-(pyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-phenyl-3-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.061247
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57435834
• LogD (pH = 7.4): 0.5744638
• Log P: 0.57446605
• 摩尔折射率: 97.3878 cm^3
• 极化性: 36.807632 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.2
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3