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

• ChemBase编号: 819665
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C27H33N3O5/c1-5-6-14-28(2)25(31)18-9-8-15-29(17-18)21-11-7-10-20-24(21)27(33)30(26(20)32)19-12-13-22(34-3)23(16-19)35-4/h7,10-13,16,18H,5-6,8-9,14-15,17H2,1-4H3
• InChIKey: GAGLFCLOROLUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-[2-(3,4-dimethoxyphenyl)-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1-[2-(3,4-dimethoxyphenyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5610688
• LogD (pH = 7.4): 3.5610852
• Log P: 3.5610855
• 摩尔折射率: 135.0612 cm^3
• 极化性: 51.019833 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.09
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4