2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 521763
• 分子式: C28H33N3O5S
• 平均质量: 523.64372
• 单一同位素质量: 523.21409217
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCCC(C2)C(=O)N2CCSCC2)ccc1OC
• InChI: InChI=1S/C28H33N3O5S/c1-35-23-9-8-19(17-24(23)36-2)10-12-31-27(33)21-6-3-7-22(25(21)28(31)34)30-11-4-5-20(18-30)26(32)29-13-15-37-16-14-29/h3,6-9,17,20H,4-5,10-16,18H2,1-2H3
• InChIKey: GLJQCWYVOHBNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-thiomorpholinylcarbonyl)-1-piperidinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.953482
• LogD (pH = 7.4): 2.9535205
• Log P: 2.9535213
• 摩尔折射率: 146.1377 cm^3
• 极化性: 54.838352 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.23
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5