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

• ChemBase编号: 679825
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)C(c1sccc1)C
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C)C
• InChI: InChI=1S/C25H31N3O3S/c1-4-5-13-26(3)23(29)18-9-7-14-27(16-18)20-11-6-10-19-22(20)25(31)28(24(19)30)17(2)21-12-8-15-32-21/h6,8,10-12,15,17-18H,4-5,7,9,13-14,16H2,1-3H3
• InChIKey: FYTTVGVBAPGMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]isoindol-4-yl}-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-1-{1,3-dioxo-2-[1-(2-thienyl)ethyl]-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): 4.272361
• LogD (pH = 7.4): 4.2723985
• Log P: 4.272399
• 摩尔折射率: 128.2785 cm^3
• 极化性: 47.950172 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: 5.35
• LOG S: -5.61
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5