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

• ChemBase编号: 766495
• 分子式: C25H38N4O4
• 平均质量: 458.59362
• 单一同位素质量: 458.28930572
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCC(C(=O)N(CCN(CC)CC)CC)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C25H38N4O4/c1-5-26(6-2)15-16-27(7-3)23(30)19-11-13-28(14-12-19)21-10-8-9-20-22(21)25(32)29(24(20)31)17-18-33-4/h8-10,19H,5-7,11-18H2,1-4H3
• InChIKey: BKRHESOQOYUWCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4267998
• LogD (pH = 7.4): 0.16057901
• Log P: 1.780756
• 摩尔折射率: 131.946 cm^3
• 极化性: 49.290405 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.14
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6