4-[4-(2,2-diphenylethyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 571112
• 分子式: C31H30N4O2S
• 平均质量: 522.6605
• 单一同位素质量: 522.20894722
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(c2ccccc2)c2ccccc2)CC1)C(c1nccs1)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1C(c1nccs1)C)N1CCN(CC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H30N4O2S/c1-22(29-32-15-20-38-29)35-30(36)25-13-8-14-27(28(25)31(35)37)34-18-16-33(17-19-34)21-26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-15,20,22,26H,16-19,21H2,1H3
• InChIKey: MIVPDCFSAGZUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,2-diphenylethyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2,2-diphenylethyl)-1-piperazinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 2.3861387
• LogD (pH = 7.4): 4.092605
• Log P: 5.4093704
• 摩尔折射率: 152.2663 cm^3
• 极化性: 57.273193 Å^3
• 极化表面积: 56.75 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: 4.99
• LOG S: -6.17
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7