2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide

• ChemBase编号: 338200
• 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)NCCCOC)CC1CCCCC1
• Canonical SMILES: COCCCNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C17H31N3O3/c1-23-11-5-8-18-16(21)12-15-17(22)19-9-10-20(15)13-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,18,21)(H,19,22)
• InChIKey: RBFZIKVKHPLELW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(3-methoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.288348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8345814
• LogD (pH = 7.4): -0.118590355
• Log P: 0.38431457
• 摩尔折射率: 89.7247 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.37
• LOG S: -1.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7