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

• ChemBase编号: 425798
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(Oc2ccccc2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C27H26N4O4/c1-19(35-21-9-3-2-4-10-21)25(32)30-16-14-29(15-17-30)23-12-7-11-22-24(23)27(34)31(26(22)33)18-20-8-5-6-13-28-20/h2-13,19H,14-18H2,1H3
• InChIKey: YBMCRJYVQUZSPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-phenoxypropanoyl)piperazin-1-yl]-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-phenoxypropanoyl)piperazin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-phenoxypropanoyl)-1-piperazinyl]-2-(2-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 17.268108
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7559843
• LogD (pH = 7.4): 2.7728772
• Log P: 2.7730973
• 摩尔折射率: 131.3509 cm^3
• 极化性: 49.458424 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.65
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6