N-[(2,4-dimethoxyphenyl)methyl]-1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 692367
• 分子式: C30H37N3O6
• 平均质量: 535.63128
• 单一同位素质量: 535.26823592
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2c(cc(cc2)OC)OC)CCC1)C1CC(OCC1)(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C30H37N3O6/c1-30(2)16-21(12-14-39-30)33-28(35)23-8-5-9-24(26(23)29(33)36)32-13-6-7-20(18-32)27(34)31-17-19-10-11-22(37-3)15-25(19)38-4/h5,8-11,15,20-21H,6-7,12-14,16-18H2,1-4H3,(H,31,34)
• InChIKey: MFDCUFYNXWXXNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-1-[2-(2,2-dimethyloxan-4-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-1-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.848262
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7383244
• LogD (pH = 7.4): 2.7383623
• Log P: 2.7383628
• 摩尔折射率: 148.6584 cm^3
• 极化性: 56.155594 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.66
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5