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

• ChemBase编号: 549134
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CCCc1ccccc1)C(c1nccs1)C
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1C(c1nccs1)C)N1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C26H28N4O2S/c1-19(24-27-12-18-33-24)30-25(31)21-10-5-11-22(23(21)26(30)32)29-16-14-28(15-17-29)13-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-12,18-19H,6,9,13-17H2,1H3
• InChIKey: MSFKGLIREBQZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-phenylpropyl)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-(3-phenylpropyl)piperazin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-phenylpropyl)-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): 1.6616092
• LogD (pH = 7.4): 3.434767
• Log P: 4.355162
• 摩尔折射率: 132.3007 cm^3
• 极化性: 49.52772 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.99
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7