1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 342117
• 分子式: C29H31N3O3S
• 平均质量: 501.63974
• 单一同位素质量: 501.20861287
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(=C)C)CC)CC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cc2c(s1)cccc2)CC(=C)C
• InChI: InChI=1S/C29H31N3O3S/c1-4-30(17-19(2)3)27(33)20-12-14-31(15-13-20)24-10-7-9-23-26(24)29(35)32(28(23)34)18-22-16-21-8-5-6-11-25(21)36-22/h5-11,16,20H,2,4,12-15,17-18H2,1,3H3
• InChIKey: QVZYIGFTLJGKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(1-benzothiophen-2-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-ethyl-N-(2-methylprop-2-en-1-yl)piperidine-4-carboxamide
• 别名: 1-[2-(1-benzothien-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.802898
• LogD (pH = 7.4): 4.803018
• Log P: 4.8030195
• 摩尔折射率: 144.5677 cm^3
• 极化性: 55.200645 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.55
• LOG S: -7.04
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6