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

• ChemBase编号: 599638
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cscc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C23H25N3O3S/c27-20(14-16-8-13-30-15-16)25-11-9-24(10-12-25)19-7-3-6-18-21(19)23(29)26(22(18)28)17-4-1-2-5-17/h3,6-8,13,15,17H,1-2,4-5,9-12,14H2
• InChIKey: KQMPEQKNLJCWEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0686395
• LogD (pH = 7.4): 3.0686405
• Log P: 3.0686405
• 摩尔折射率: 117.2023 cm^3
• 极化性: 43.55629 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -5.29
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4