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

• ChemBase编号: 832626
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(Cc2ccncc2)CC)CC1)Cc1sccc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1)Cc1ccncc1
• InChI: InChI=1S/C27H28N4O3S/c1-2-29(17-19-8-12-28-13-9-19)25(32)20-10-14-30(15-11-20)23-7-3-6-22-24(23)27(34)31(26(22)33)18-21-5-4-16-35-21/h3-9,12-13,16,20H,2,10-11,14-15,17-18H2,1H3
• InChIKey: BCRDHXJSMZWBDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1299016
• LogD (pH = 7.4): 3.2380052
• Log P: 3.2396262
• 摩尔折射率: 137.3444 cm^3
• 极化性: 51.11957 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.28
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6