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

• ChemBase编号: 539458
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C(C)C)CC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C27H27N3O3/c1-18(2)25(31)29-15-13-28(14-16-29)23-12-6-11-22-24(23)27(33)30(26(22)32)17-20-9-5-8-19-7-3-4-10-21(19)20/h3-12,18H,13-17H2,1-2H3
• InChIKey: KEMNTVYNDBIUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpropanoyl)piperazin-1-yl]-2-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-methylpropanoyl)piperazin-1-yl]-2-(naphthalen-1-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-isobutyryl-1-piperazinyl)-2-(1-naphthylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0566278
• LogD (pH = 7.4): 4.0566287
• Log P: 4.0566287
• 摩尔折射率: 129.2256 cm^3
• 极化性: 49.415592 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.2
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3