2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-(propan-2-yl)acetamide

• ChemBase编号: 687225
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: C1(=O)C(O)(CNCC(=O)NC(C)C)CCCN1CCC1CCCCC1
• Canonical SMILES: CC(NC(=O)CNCC1(O)CCCN(C1=O)CCC1CCCCC1)C
• InChI: InChI=1S/C19H35N3O3/c1-15(2)21-17(23)13-20-14-19(25)10-6-11-22(18(19)24)12-9-16-7-4-3-5-8-16/h15-16,20,25H,3-14H2,1-2H3,(H,21,23)
• InChIKey: CXCRCHRERQFHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-({[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)-N-isopropylacetamide
• 别名: N~2~-{[1-(2-cyclohexylethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~-isopropylglycinamide

理论计算性质

JChem

• Acid pKa: 12.450631
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2343606
• LogD (pH = 7.4): 0.48601532
• Log P: 1.078122
• 摩尔折射率: 98.3308 cm^3
• 极化性: 38.838078 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8