N-[(1-hydroxycyclohexyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 468059
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C17H31N3O3/c1-13(2)11-20-9-8-18-16(22)14(20)10-15(21)19-12-17(23)6-4-3-5-7-17/h13-14,23H,3-12H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: DKZNJPIURIORQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.066592
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3886521
• LogD (pH = 7.4): 0.21846268
• Log P: 0.53428745
• 摩尔折射率: 89.0111 cm^3
• 极化性: 35.163063 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.39
• LOG S: -1.18
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5