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

• ChemBase编号: 338902
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2nonc2C)C)CCC1)C1CCCCCCC1
• Canonical SMILES: O=C(N(Cc1nonc1C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C27H35N5O4/c1-18-22(29-36-28-18)17-30(2)25(33)19-10-9-15-31(16-19)23-14-8-13-21-24(23)27(35)32(26(21)34)20-11-6-4-3-5-7-12-20/h8,13-14,19-20H,3-7,9-12,15-17H2,1-2H3
• InChIKey: LSQGRDLTOMKIGB-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-methyl-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-methyl-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-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1091003
• LogD (pH = 7.4): 3.1091385
• Log P: 3.109139
• 摩尔折射率: 137.7523 cm^3
• 极化性: 51.009056 Å^3
• 极化表面积: 99.85 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: 0
• Log P: 5.07
• LOG S: -5.46
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 5