2-[2-(3-methoxyphenyl)ethyl]-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 558946
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2nccnc2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C26H25N5O4/c1-35-19-5-2-4-18(16-19)8-11-31-24(32)20-6-3-7-22(23(20)26(31)34)29-12-14-30(15-13-29)25(33)21-17-27-9-10-28-21/h2-7,9-10,16-17H,8,11-15H2,1H3
• InChIKey: XEVKKINXSJRQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-[4-(2-pyrazinylcarbonyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7592986
• LogD (pH = 7.4): 1.7592999
• Log P: 1.7592999
• 摩尔折射率: 130.7769 cm^3
• 极化性: 48.381214 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.71
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5