1-{2-[(3-fluorophenyl)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: 446917
• 分子式: C27H28FN3O3
• 平均质量: 461.5279232
• 单一同位素质量: 461.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC=C)CC=C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: C=CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F)CC=C
• InChI: InChI=1S/C27H28FN3O3/c1-3-13-30(14-4-2)25(32)20-11-15-29(16-12-20)23-10-6-9-22-24(23)27(34)31(26(22)33)18-19-7-5-8-21(28)17-19/h3-10,17,20H,1-2,11-16,18H2
• InChIKey: JQBXFMZEIDHWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl}-N,N-bis(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: N,N-diallyl-1-[2-(3-fluorobenzyl)-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): 4.068216
• LogD (pH = 7.4): 4.0683365
• Log P: 4.068338
• 摩尔折射率: 131.792 cm^3
• 极化性: 48.463287 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: 4.51
• LOG S: -5.26
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8