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

• ChemBase编号: 566418
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: C1(=O)C(O)(CNCC(=O)NC(C)(C)C)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C(NC(C)(C)C)CNCC1(O)CCCN(C1=O)CCC1CCCCC1
• InChI: InChI=1S/C20H37N3O3/c1-19(2,3)22-17(24)14-21-15-20(26)11-7-12-23(18(20)25)13-10-16-8-5-4-6-9-16/h16,21,26H,4-15H2,1-3H3,(H,22,24)
• InChIKey: IJOKLMZEILTASB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450571
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.95345896
• LogD (pH = 7.4): 0.76686656
• Log P: 1.3586986
• 摩尔折射率: 102.969 cm^3
• 极化性: 40.67672 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: 2.13
• LOG S: -3.7
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8