1-(4-chlorophenyl)-5-methyl-4-[2-(pyridin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 512756
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: N1(C(=O)Cc2cnccc2)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H18ClN3O2/c1-13-11-22(16-6-4-15(19)5-7-16)18(24)12-21(13)17(23)9-14-3-2-8-20-10-14/h2-8,10,13H,9,11-12H2,1H3
• InChIKey: ZNXVLROREPWUGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.290795
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5781436
• LogD (pH = 7.4): 1.6580304
• Log P: 1.6591772
• 摩尔折射率: 91.5567 cm^3
• 极化性: 35.46643 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.05
• LOG S: -2.16
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3