1-(4-chlorophenyl)-5-methyl-4-[3-(1H-pyrrol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 314564
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)CN(C(=O)CCn2cccc2)C(C1)C)c1ccc(cc1)Cl
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CCn1cccc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-14-12-22(16-6-4-15(19)5-7-16)18(24)13-21(14)17(23)8-11-20-9-2-3-10-20/h2-7,9-10,14H,8,11-13H2,1H3
• InChIKey: WXQKUGPNVNGMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-methyl-4-[3-(1H-pyrrol-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-5-methyl-4-[3-(pyrrol-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-chlorophenyl)-5-methyl-4-[3-(1H-pyrrol-1-yl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.291139
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2576575
• LogD (pH = 7.4): 2.2576575
• Log P: 2.2576575
• 摩尔折射率: 92.8455 cm^3
• 极化性: 35.915714 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.22
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4