4-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-2-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 369653
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(C(=O)C)CC2)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H29ClN4O3/c1-18(32)28-11-9-21(10-12-28)29-13-15-30(16-14-29)23-4-2-3-22-24(23)26(34)31(25(22)33)17-19-5-7-20(27)8-6-19/h2-8,21H,9-17H2,1H3
• InChIKey: MYJRXHJSTPUEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-2-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-2-[(4-chlorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(1-acetyl-4-piperidinyl)-1-piperazinyl]-2-(4-chlorobenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0835323
• LogD (pH = 7.4): 1.8336761
• Log P: 2.454481
• 摩尔折射率: 133.8299 cm^3
• 极化性: 50.121956 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4