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

• ChemBase编号: 720857
• 分子式: C29H27ClN4O3
• 平均质量: 515.00268
• 单一同位素质量: 514.17716842
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2(c3ccc(cc3)Cl)CCC2)CC1)Cc1ccncc1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C29H27ClN4O3/c30-22-7-5-21(6-8-22)29(11-2-12-29)28(37)33-17-15-32(16-18-33)24-4-1-3-23-25(24)27(36)34(26(23)35)19-20-9-13-31-14-10-20/h1,3-10,13-14H,2,11-12,15-19H2
• InChIKey: IQUWYQMLVKPCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-1-piperazinyl)-2-(4-pyridinylmethyl)-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): 4.0147405
• LogD (pH = 7.4): 4.1225686
• Log P: 4.1241856
• 摩尔折射率: 142.8181 cm^3
• 极化性: 53.599056 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 3.46
• LOG S: -6.17
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5