1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 395062
• 分子式: C26H33N5O4
• 平均质量: 479.57132
• 单一同位素质量: 479.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nonc2C)CCC1)C1CCCCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)NCc1nonc1C
• InChI: InChI=1S/C26H33N5O4/c1-17-21(29-35-28-17)15-27-24(32)18-9-8-14-30(16-18)22-13-7-12-20-23(22)26(34)31(25(20)33)19-10-5-3-2-4-6-11-19/h7,12-13,18-19H,2-6,8-11,14-16H2,1H3,(H,27,32)
• InChIKey: WNXNXBRXKCFATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.113575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8854241
• LogD (pH = 7.4): 2.8854616
• Log P: 2.8854628
• 摩尔折射率: 132.8556 cm^3
• 极化性: 49.175858 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 4.88
• LOG S: -5.81
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 5