1-methyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 774851
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)CN(C(=O)C1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-23-14-16(13-18(23)26)19(27)24-9-11-25(12-10-24)20-21-8-7-17(22-20)15-5-3-2-4-6-15/h2-8,16H,9-14H2,1H3
• InChIKey: OBLYBDNHSSOJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-methyl-4-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-methyl-4-{[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1826661
• LogD (pH = 7.4): 1.1896298
• Log P: 1.1897194
• 摩尔折射率: 102.7792 cm^3
• 极化性: 39.9995 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: 1.5
• LOG S: -3.15
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3