4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 408562
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2Cc3c(C2)cccc3)CC1)CC1(O)CCCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1(O)CCCCC1)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H33N3O3/c32-26-23-9-6-10-24(25(23)27(33)31(26)19-28(34)11-4-1-5-12-28)30-15-13-29(14-16-30)22-17-20-7-2-3-8-21(20)18-22/h2-3,6-10,22,34H,1,4-5,11-19H2
• InChIKey: UMDWIMHFWJEEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(1-hydroxycyclohexyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-2-[(1-hydroxycyclohexyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1-piperazinyl]-2-[(1-hydroxycyclohexyl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.373137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2756779
• LogD (pH = 7.4): 3.0457041
• Log P: 4.0179896
• 摩尔折射率: 134.2337 cm^3
• 极化性: 50.44642 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 4.11
• LOG S: -5.71
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4