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

• ChemBase编号: 421651
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCSCC2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H29N3O5S/c1-33-21-9-8-18(15-22(21)34-2)29-25(31)19-6-3-7-20(23(19)26(29)32)28-10-4-5-17(16-28)24(30)27-11-13-35-14-12-27/h3,6-9,15,17H,4-5,10-14,16H2,1-2H3
• InChIKey: LGOMNRVNAXNNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4-[3-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxyphenyl)-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): 2.5983286
• LogD (pH = 7.4): 2.598345
• Log P: 2.5983453
• 摩尔折射率: 136.5477 cm^3
• 极化性: 51.52736 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.73
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3