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

• ChemBase编号: 832462
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1sccc1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)C
• InChI: InChI=1S/C24H29N3O3S/c1-3-4-12-25(2)22(28)17-8-6-13-26(15-17)20-11-5-10-19-21(20)24(30)27(23(19)29)16-18-9-7-14-31-18/h5,7,9-11,14,17H,3-4,6,8,12-13,15-16H2,1-2H3
• InChIKey: GUUUDNRFTNVWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-[1,3-dioxo-2-(thiophen-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-butyl-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): 3.8557856
• LogD (pH = 7.4): 3.8558235
• Log P: 3.855824
• 摩尔折射率: 123.8597 cm^3
• 极化性: 46.11362 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: 5.05
• LOG S: -5.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5