2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(3,3,5,5-tetramethylcyclohexyl)acetamide

• ChemBase编号: 332966
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC(CC(C1)(C)C)(C)C)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C21H33N3O2S/c1-20(2)11-15(12-21(3,4)14-20)23-18(25)10-17-19(26)22-7-8-24(17)13-16-6-5-9-27-16/h5-6,9,15,17H,7-8,10-14H2,1-4H3,(H,22,26)(H,23,25)
• InChIKey: BBIGAWIGEVTXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
• IUPAC传统名: 2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(3,3,5,5-tetramethylcyclohexyl)acetamide
• 别名: 2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]-N-(3,3,5,5-tetramethylcyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.334502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9009838
• LogD (pH = 7.4): 2.8247082
• Log P: 2.8678045
• 摩尔折射率: 108.6349 cm^3
• 极化性: 42.774975 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.65
• LOG S: -3.11
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5