4-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 603312
• 分子式: C26H24N4O3
• 平均质量: 440.49376
• 单一同位素质量: 440.18484065
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2ccc(cc2)C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C26H24N4O3/c1-18-7-9-20(10-8-18)24(31)29-14-12-28(13-15-29)22-6-2-5-21-23(22)26(33)30(25(21)32)17-19-4-3-11-27-16-19/h2-11,16H,12-15,17H2,1H3
• InChIKey: WWVXJWFVSWGZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-methylbenzoyl)-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): 2.9017956
• LogD (pH = 7.4): 2.9725518
• Log P: 2.9735534
• 摩尔折射率: 127.1288 cm^3
• 极化性: 46.636257 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: 2.39
• LOG S: -5.39
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4