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

• ChemBase编号: 513942
• 分子式: C26H23ClN4O4
• 平均质量: 490.93822
• 单一同位素质量: 490.14078292
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(c2c(Cl)cccc2)O)CC1)Cc1cnccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1cccnc1)N1CCN(CC1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C26H23ClN4O4/c27-20-8-2-1-6-18(20)23(32)26(35)30-13-11-29(12-14-30)21-9-3-7-19-22(21)25(34)31(24(19)33)16-17-5-4-10-28-15-17/h1-10,15,23,32H,11-14,16H2
• InChIKey: XFUMHMKCBWCYRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl}-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl}-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-chlorophenyl)(hydroxy)acetyl]-1-piperazinyl}-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 12.245429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2574258
• LogD (pH = 7.4): 2.3281758
• Log P: 2.3291836
• 摩尔折射率: 132.282 cm^3
• 极化性: 49.462532 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 2.64
• LOG S: -4.54
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5