1-[2-(3,4-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 384325
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CC=C)CC=C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: C=CCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc(c(c1)OC)OC)CC=C
• InChI: InChI=1S/C28H31N3O5/c1-5-14-29(15-6-2)26(32)19-9-8-16-30(18-19)22-11-7-10-21-25(22)28(34)31(27(21)33)20-12-13-23(35-3)24(17-20)36-4/h5-7,10-13,17,19H,1-2,8-9,14-16,18H2,3-4H3
• InChIKey: BZRCILPXZNOUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N,N-bis(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N,N-diallyl-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6996686
• LogD (pH = 7.4): 3.6996858
• Log P: 3.699686
• 摩尔折射率: 139.513 cm^3
• 极化性: 52.370537 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.23
• LOG S: -4.96
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7