1-{2-[(4-chlorophenyl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 397768
• 分子式: C27H28ClN3O3
• 平均质量: 477.98252
• 单一同位素质量: 477.18191945
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC=C)CC=C)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl)CC=C
• InChI: InChI=1S/C27H28ClN3O3/c1-3-14-30(15-4-2)25(32)20-12-16-29(17-13-20)23-7-5-6-22-24(23)27(34)31(26(22)33)18-19-8-10-21(28)11-9-19/h3-11,20H,1-2,12-18H2
• InChIKey: MENQPVIYCFIBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5295587
• LogD (pH = 7.4): 4.529679
• Log P: 4.5296807
• 摩尔折射率: 136.3804 cm^3
• 极化性: 50.665028 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 5.08
• LOG S: -6.16
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8