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

• ChemBase编号: 594802
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(C)C)CC1OCCC1
• Canonical SMILES: CC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)13-22-8-10-23(11-9-22)18-7-3-6-17-19(18)21(26)24(20(17)25)14-16-5-4-12-27-16/h3,6-7,15-16H,4-5,8-14H2,1-2H3
• InChIKey: ZBUVHEVMHLYBCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpropyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-methylpropyl)piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-isobutyl-1-piperazinyl)-2-(tetrahydro-2-furanylmethyl)-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): -0.22299312
• LogD (pH = 7.4): 1.545652
• Log P: 2.5351548
• 摩尔折射率: 106.6891 cm^3
• 极化性: 39.978046 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4