2-cyclooctyl-4-{4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 313336
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cc(c(cc2)OC)OC)CC1)C1CCCCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C30H37N3O5/c1-37-25-14-13-21(19-26(25)38-2)20-27(34)32-17-15-31(16-18-32)24-12-8-11-23-28(24)30(36)33(29(23)35)22-9-6-4-3-5-7-10-22/h8,11-14,19,22H,3-7,9-10,15-18,20H2,1-2H3
• InChIKey: CNPRSHUDMISHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclooctyl-4-{4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclooctyl-4-{4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-cyclooctyl-4-{4-[(3,4-dimethoxyphenyl)acetyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.306561
• LogD (pH = 7.4): 4.306562
• Log P: 4.306562
• 摩尔折射率: 146.8259 cm^3
• 极化性: 55.44539 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.04
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4