2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 557101
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)CCC1CCOCC1
• InChI: InChI=1S/C21H37N3O3/c1-23(11-7-17-8-13-27-14-9-17)20(25)15-19-21(26)22-10-12-24(19)16-18-5-3-2-4-6-18/h17-19H,2-16H2,1H3,(H,22,26)
• InChIKey: YCFDQUFMPRRHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Log P: 1.3834082
• 摩尔折射率: 106.684 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.416299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.860029
• LogD (pH = 7.4): 0.8624722

Provided by Chembridge

• Log P: 2.98
• LOG S: -1.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1