N-cyclohexyl-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butanamide

• ChemBase编号: 522666
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: C(=O)(NC1CCCCC1)C(N1CCN(C(=O)C(C)(C)C)CC1)CC
• Canonical SMILES: CCC(C(=O)NC1CCCCC1)N1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H35N3O2/c1-5-16(17(23)20-15-9-7-6-8-10-15)21-11-13-22(14-12-21)18(24)19(2,3)4/h15-16H,5-14H2,1-4H3,(H,20,23)
• InChIKey: LODDYXQXRSTIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butanamide
• IUPAC传统名: N-cyclohexyl-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butanamide
• 别名: N-cyclohexyl-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.772379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2192547
• LogD (pH = 7.4): 2.8314915
• Log P: 2.8489938
• 摩尔折射率: 96.8474 cm^3
• 极化性: 38.208748 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5