N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 643483
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2ccccc2)C)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C27H27N3O3S/c1-28(16-19-8-3-2-4-9-19)25(31)20-10-6-14-29(17-20)23-13-5-12-22-24(23)27(33)30(26(22)32)18-21-11-7-15-34-21/h2-5,7-9,11-13,15,20H,6,10,14,16-18H2,1H3
• InChIKey: RGTJRPQGHZDMMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-benzyl-1-[1,3-dioxo-2-(2-thienylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.25636
• LogD (pH = 7.4): 4.2563977
• Log P: 4.256398
• 摩尔折射率: 134.5987 cm^3
• 极化性: 50.16548 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.18
• LOG S: -5.96
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6