N-butyl-1-{2-[(4-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide

• ChemBase编号: 513007
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CCCC)C)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H30ClN3O3/c1-3-4-14-28(2)24(31)19-12-15-29(16-13-19)22-7-5-6-21-23(22)26(33)30(25(21)32)17-18-8-10-20(27)11-9-18/h5-11,19H,3-4,12-17H2,1-2H3
• InChIKey: TZLNQVJZRMWELQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-{2-[(4-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-butyl-1-{2-[(4-chlorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N-methylpiperidine-4-carboxamide
• 别名: N-butyl-1-[2-(4-chlorobenzyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.390959
• LogD (pH = 7.4): 4.3910785
• Log P: 4.39108
• 摩尔折射率: 131.9286 cm^3
• 极化性: 49.314888 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 5.12
• LOG S: -6.5
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5