2-cyclopentyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 462680
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2OCCC2)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCC1
• InChI: InChI=1S/C22H27N3O4/c26-20-16-7-3-8-17(19(16)22(28)25(20)15-5-1-2-6-15)23-10-12-24(13-11-23)21(27)18-9-4-14-29-18/h3,7-8,15,18H,1-2,4-6,9-14H2
• InChIKey: NHPMIIZSBOQGBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclopentyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-cyclopentyl-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 19.92923
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8974899
• LogD (pH = 7.4): 1.897491
• Log P: 1.897491
• 摩尔折射率: 109.1143 cm^3
• 极化性: 40.814842 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.27
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3