1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N,N-dimethylpiperidine-4-carboxamide

• ChemBase编号: 469069
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C)C)CC1)C1CCCCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)N(C)C
• InChI: InChI=1S/C24H33N3O3/c1-25(2)22(28)17-13-15-26(16-14-17)20-12-8-11-19-21(20)24(30)27(23(19)29)18-9-6-4-3-5-7-10-18/h8,11-12,17-18H,3-7,9-10,13-16H2,1-2H3
• InChIKey: ZWUTVJBKPAVUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N,N-dimethylpiperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N,N-dimethylpiperidine-4-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N,N-dimethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4269495
• LogD (pH = 7.4): 3.4270694
• Log P: 3.427071
• 摩尔折射率: 118.8538 cm^3
• 极化性: 44.49203 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.11
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3