4-(2,2-dimethylpropyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 837238
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C17H31N3O3/c1-17(2,3)12-20-10-7-18-16(22)14(20)11-15(21)19-8-5-13(23-4)6-9-19/h13-14H,5-12H2,1-4H3,(H,18,22)
• InChIKey: NZJVXVYMYJGKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.297199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6295718
• LogD (pH = 7.4): -0.14498006
• Log P: 0.06421325
• 摩尔折射率: 89.5853 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4