1-(3-chlorophenyl)-4-[2-(3-hydroxyphenyl)acetyl]-5-methylpiperazin-2-one

• ChemBase编号: 704381
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(O)ccc2)C(C1)C)c1cc(Cl)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-13-11-22(16-6-3-5-15(20)10-16)19(25)12-21(13)18(24)9-14-4-2-7-17(23)8-14/h2-8,10,13,23H,9,11-12H2,1H3
• InChIKey: JBCYRCOCQZVNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(3-hydroxyphenyl)acetyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(3-hydroxyphenyl)acetyl]-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(3-hydroxyphenyl)acetyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.438059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5732346
• LogD (pH = 7.4): 2.5693471
• Log P: 2.5732844
• 摩尔折射率: 95.6945 cm^3
• 极化性: 36.976093 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3