1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 825016
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCOC)CCC1)CC1OCCC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C22H29N3O5/c1-29-12-9-23-20(26)15-5-3-10-24(13-15)18-8-2-7-17-19(18)22(28)25(21(17)27)14-16-6-4-11-30-16/h2,7-8,15-16H,3-6,9-14H2,1H3,(H,23,26)
• InChIKey: RGEOHTLLHVSPOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(2-methoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.112854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0424693
• LogD (pH = 7.4): 1.0425075
• Log P: 1.042508
• 摩尔折射率: 112.8851 cm^3
• 极化性: 42.25736 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.41
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6