N-[2-(diethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 571509
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCC(C(=O)N(CCN(CC)CC)C)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C24H36N4O4/c1-5-26(6-2)15-14-25(3)22(29)18-10-12-27(13-11-18)20-9-7-8-19-21(20)24(31)28(23(19)30)16-17-32-4/h7-9,18H,5-6,10-17H2,1-4H3
• InChIKey: QAEFICIPNMBZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7838472
• LogD (pH = 7.4): -0.19669849
• Log P: 1.423948
• 摩尔折射率: 127.1974 cm^3
• 极化性: 47.45331 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.25
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6