N,5-dimethyl-2-(2-methylpropanamido)-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 563074
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N(CCN2C(=O)CCCC2)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(CCN1CCCCC1=O)C)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)19(25)21-17-9-8-15(3)13-16(17)20(26)22(4)11-12-23-10-6-5-7-18(23)24/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,21,25)
• InChIKey: JEECCBSXTCCGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-2-(2-methylpropanamido)-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: N,5-dimethyl-2-(2-methylpropanamido)-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide
• 别名: 2-(isobutyrylamino)-N,5-dimethyl-N-[2-(2-oxopiperidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.72937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8330026
• LogD (pH = 7.4): 2.8330007
• Log P: 2.8330026
• 摩尔折射率: 103.822 cm^3
• 极化性: 38.710403 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6