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

• ChemBase编号: 772322
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C23H25N3O3/c1-15-9-10-17(12-16(15)2)24-18-6-5-11-25(13-18)21(27)14-26-22(28)19-7-3-4-8-20(19)23(26)29/h3-4,7-10,12,18,24H,5-6,11,13-14H2,1-2H3
• InChIKey: ZHNNYVKLTYBOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)isoindole-1,3-dione
• 别名: 2-(2-{3-[(3,4-dimethylphenyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6929011
• LogD (pH = 7.4): 2.800832
• Log P: 2.8023982
• 摩尔折射率: 113.4881 cm^3
• 极化性: 41.767754 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.34
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4