1-ethyl-4-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

• ChemBase编号: 833257
• 分子式: C16H27N3O5
• 平均质量: 341.40268
• 单一同位素质量: 341.19507098
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CCC(CC1)OCCOC)CC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)CN1CCN(C(=O)C1=O)CC
• InChI: InChI=1S/C16H27N3O5/c1-3-17-8-9-19(16(22)15(17)21)12-14(20)18-6-4-13(5-7-18)24-11-10-23-2/h13H,3-12H2,1-2H3
• InChIKey: RRBKUJVEFXYTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-[4-(2-methoxyethoxy)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[4-(2-methoxyethoxy)-1-piperidinyl]-2-oxoethyl}-2,3-piperazinedione

理论计算性质

JChem

• Acid pKa: 18.45681
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7650461
• LogD (pH = 7.4): -1.7650461
• Log P: -1.7650461
• 摩尔折射率: 87.6686 cm^3
• 极化性: 33.870407 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.71
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7