4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 831257
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CC2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C25H27N3O4/c1-32-19-5-2-4-17(16-19)10-11-28-24(30)20-6-3-7-21(22(20)25(28)31)26-12-14-27(15-13-26)23(29)18-8-9-18/h2-7,16,18H,8-15H2,1H3
• InChIKey: SOFQBJGEQMITJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(cyclopropylcarbonyl)-1-piperazinyl]-2-[2-(3-methoxyphenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.65

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.734415
• LogD (pH = 7.4): 2.7344162
• Log P: 2.7344162
• 摩尔折射率: 122.1914 cm^3
• 极化性: 45.56379 Å^3
• 极化表面积: 70.16 Å^2