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

• ChemBase编号: 781547
• 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(c3ncccn3)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21N5O2/c25-17(16-7-10-24(18(16)26)15-5-2-1-3-6-15)22-11-13-23(14-12-22)19-20-8-4-9-21-19/h1-6,8-9,16H,7,10-14H2
• InChIKey: PNWSYQHQOQEKNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.06124
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1685095
• LogD (pH = 7.4): 1.1706014
• Log P: 1.170629
• 摩尔折射率: 97.9984 cm^3
• 极化性: 36.810863 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: -2.55
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3