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

• ChemBase编号: 323765
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC)CC1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O3/c1-2-24-20(27)16-8-12-25(13-9-16)18-5-3-4-17-19(18)22(29)26(21(17)28)14-15-6-10-23-11-7-15/h3-7,10-11,16H,2,8-9,12-14H2,1H3,(H,24,27)
• InChIKey: ROCGFUWEBTYFHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2690308
• LogD (pH = 7.4): 1.3769773
• Log P: 1.3785957
• 摩尔折射率: 110.9452 cm^3
• 极化性: 41.033672 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.34
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4