4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 506896
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2CC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)C1CC1
• InChI: InChI=1S/C22H22N4O3/c27-20(16-6-7-16)25-11-9-24(10-12-25)18-5-1-4-17-19(18)22(29)26(21(17)28)14-15-3-2-8-23-13-15/h1-5,8,13,16H,6-7,9-12,14H2
• InChIKey: KEEDIARIVDIHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-cyclopropanecarbonylpiperazin-1-yl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(cyclopropylcarbonyl)-1-piperazinyl]-2-(3-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): 1.313996
• LogD (pH = 7.4): 1.3847522
• Log P: 1.3857538
• 摩尔折射率: 108.8163 cm^3
• 极化性: 40.3133 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -3.37
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4