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

• ChemBase编号: 823313
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCC2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCCCC1
• InChI: InChI=1S/C27H31N3O5/c1-34-22-12-11-19(16-23(22)35-2)30-26(32)20-9-6-10-21(24(20)27(30)33)29-15-7-8-18(17-29)25(31)28-13-4-3-5-14-28/h6,9-12,16,18H,3-5,7-8,13-15,17H2,1-2H3
• InChIKey: ATZGFBDZTDRGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4-[3-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxyphenyl)-4-[3-(1-piperidinylcarbonyl)-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): 3.0875356
• LogD (pH = 7.4): 3.0875523
• Log P: 3.0875525
• 摩尔折射率: 133.3296 cm^3
• 极化性: 50.297523 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: 3.56
• LOG S: -4.68
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3