4-[(3,5-dichloropyridin-4-yl)methyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 679627
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: N1(C(=O)CN(Cc2c(Cl)cncc2Cl)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C17H17Cl2N3O2/c1-24-16-5-3-2-4-15(16)22-7-6-21(11-17(22)23)10-12-13(18)8-20-9-14(12)19/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: SJDJUPDDSXMWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dichloropyridin-4-yl)methyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3,5-dichloropyridin-4-yl)methyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3,5-dichloro-4-pyridinyl)methyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.485838
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3393903
• LogD (pH = 7.4): 2.3520508
• Log P: 2.3522146
• 摩尔折射率: 94.0254 cm^3
• 极化性: 36.559925 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.49
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4