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

• ChemBase编号: 375897
• 分子式: C31H26ClN3O4
• 平均质量: 540.00884
• 单一同位素质量: 539.16118401
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(c2c(Cl)cccc2)O)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1cccc2c1cccc2)N1CCN(CC1)C(=O)C(c1ccccc1Cl)O
• InChI: InChI=1S/C31H26ClN3O4/c32-25-13-4-3-11-23(25)28(36)31(39)34-17-15-33(16-18-34)26-14-6-12-24-27(26)30(38)35(29(24)37)19-21-9-5-8-20-7-1-2-10-22(20)21/h1-14,28,36H,15-19H2
• InChIKey: FGFXEOQWPWDIBX-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-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl}-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(2-chlorophenyl)(hydroxy)acetyl]-1-piperazinyl}-2-(1-naphthylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 12.245429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5363317
• LogD (pH = 7.4): 4.5363264
• Log P: 4.5363326
• 摩尔折射率: 150.8891 cm^3
• 极化性: 57.80432 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.31
• LOG S: -6.07
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5