2-(2-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 406715
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)24-16-6-5-11-25(13-16)21(27)14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,7-10,12,16,24H,5-6,11,13-14H2,1-2H3
• InChIKey: VGJDBIKLYMKFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.141725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3245585
• LogD (pH = 7.4): 1.458211
• Log P: 1.460213
• 摩尔折射率: 116.3321 cm^3
• 极化性: 43.316273 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.16
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4