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

• ChemBase编号: 744935
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCC(C(=O)N(Cc2ccccc2)CCN(C)C)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N(Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C28H36N4O4/c1-29(2)16-17-31(20-21-8-5-4-6-9-21)26(33)22-12-14-30(15-13-22)24-11-7-10-23-25(24)28(35)32(27(23)34)18-19-36-3/h4-11,22H,12-20H2,1-3H3
• InChIKey: IGLKXZZVERJLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-N-[2-(dimethylamino)ethyl]-1-[2-(2-methoxyethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carboxamide
• 别名: N-benzyl-N-[2-(dimethylamino)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): -0.41956955
• LogD (pH = 7.4): 1.3359431
• Log P: 2.4348052
• 摩尔折射率: 142.3128 cm^3
• 极化性: 53.345577 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: 3.32
• LOG S: -2.96
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 8