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

• ChemBase编号: 585441
• 分子式: C28H26N4O3S
• 平均质量: 498.59604
• 单一同位素质量: 498.17256171
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cn(c3c2cccc3)C(=O)C)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C28H26N4O3S/c1-19(33)31-17-21(22-5-2-3-7-24(22)31)16-29-10-12-30(13-11-29)25-8-4-6-23-26(25)28(35)32(27(23)34)15-20-9-14-36-18-20/h2-9,14,17-18H,10-13,15-16H2,1H3
• InChIKey: BJNYDOPBCJHHNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.986328
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7115284
• LogD (pH = 7.4): 3.2616189
• Log P: 3.520222
• 摩尔折射率: 141.378 cm^3
• 极化性: 53.885193 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.65
• LOG S: -4.72
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 5