4-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 759420
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: N1(C(=O)CC(C(=O)N2CC(=O)N(CC2)c2ccccc2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c25-18-8-4-7-17(12-18)24-13-15(11-19(24)26)21(28)22-9-10-23(20(27)14-22)16-5-2-1-3-6-16/h1-8,12,15,25H,9-11,13-14H2
• InChIKey: ODZQGDZTMGHRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1-phenylpiperazin-2-one
• 别名: 4-{[1-(3-hydroxyphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.211154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6222638
• LogD (pH = 7.4): 0.6157312
• Log P: 0.6223477
• 摩尔折射率: 102.1234 cm^3
• 极化性: 39.26947 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 0.7
• LOG S: -2.56
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3