N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 321622
• 分子式: C29H37N3O6
• 平均质量: 523.62058
• 单一同位素质量: 523.26823592
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N(CCc2cc(c(cc2)OC)OC)C)CCC1)CCCOC
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)cccc2N1CCCC(C1)C(=O)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C29H37N3O6/c1-30(16-13-20-11-12-24(37-3)25(18-20)38-4)27(33)21-8-6-14-31(19-21)23-10-5-9-22-26(23)29(35)32(28(22)34)15-7-17-36-2/h5,9-12,18,21H,6-8,13-17,19H2,1-4H3
• InChIKey: QIKHEMCJQRMXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6053076
• LogD (pH = 7.4): 2.6053462
• Log P: 2.6053467
• 摩尔折射率: 146.6865 cm^3
• 极化性: 55.043453 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.78
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8