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

• ChemBase编号: 819014
• 分子式: C26H31N3O5
• 平均质量: 465.54144
• 单一同位素质量: 465.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC(C)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)NCC(C)C
• InChI: InChI=1S/C26H31N3O5/c1-16(2)14-27-24(30)17-7-6-12-28(15-17)20-9-5-8-19-23(20)26(32)29(25(19)31)18-10-11-21(33-3)22(13-18)34-4/h5,8-11,13,16-17H,6-7,12,14-15H2,1-4H3,(H,27,30)
• InChIKey: YBPCHEPZEWJTGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.120578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.257797
• LogD (pH = 7.4): 3.2578135
• Log P: 3.2578137
• 摩尔折射率: 130.0351 cm^3
• 极化性: 49.18238 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.59
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4