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

• ChemBase编号: 594631
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(CCC2)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C28H33N3O5/c1-18-7-5-14-30(16-18)26(32)19-8-6-13-29(17-19)22-10-4-9-21-25(22)28(34)31(27(21)33)20-11-12-23(35-2)24(15-20)36-3/h4,9-12,15,18-19H,5-8,13-14,16-17H2,1-3H3
• InChIKey: NCMJWADUPROKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxyphenyl)-4-{3-[(3-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.452508
• LogD (pH = 7.4): 3.4525251
• Log P: 3.4525254
• 摩尔折射率: 137.8012 cm^3
• 极化性: 52.13479 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.54
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 3