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

• ChemBase编号: 851631
• 分子式: C26H23ClN4O3
• 平均质量: 474.93882
• 单一同位素质量: 474.1458683
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C26H23ClN4O3/c27-20-4-1-3-19(15-20)16-23(32)30-13-11-29(12-14-30)22-6-2-5-21-24(22)26(34)31(25(21)33)17-18-7-9-28-10-8-18/h1-10,15H,11-14,16-17H2
• InChIKey: FUOHQGKPVHGOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(3-chlorophenyl)acetyl]-1-piperazinyl}-2-(4-pyridinylmethyl)-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): 2.934897
• LogD (pH = 7.4): 3.042725
• Log P: 3.044342
• 摩尔折射率: 130.9438 cm^3
• 极化性: 48.81176 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -5.45
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5