2-[(2-chlorophenyl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 420932
• 分子式: C32H35ClN4O2
• 平均质量: 543.0989
• 单一同位素质量: 542.24485406
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(CC2)CCc2ccccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1Cl)N1CCN(CC1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C32H35ClN4O2/c33-28-11-5-4-9-25(28)23-37-31(38)27-10-6-12-29(30(27)32(37)39)36-21-19-35(20-22-36)26-14-17-34(18-15-26)16-13-24-7-2-1-3-8-24/h1-12,26H,13-23H2
• InChIKey: FUIUQIXQCNVVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-{4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-{4-[1-(2-phenylethyl)-4-piperidinyl]-1-piperazinyl}-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): 0.7724043
• LogD (pH = 7.4): 3.130222
• Log P: 5.2407207
• 摩尔折射率: 158.9263 cm^3
• 极化性: 59.93629 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.41
• LOG S: -5.57
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7