N-(2-methoxyethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 831281
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: C1(CC(=O)N(Cc2sccc2)CCOC)N(C(C)C)CCNC1=O
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1C(C)C)Cc1cccs1
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)20-7-6-18-17(22)15(20)11-16(21)19(8-9-23-3)12-14-5-4-10-24-14/h4-5,10,13,15H,6-9,11-12H2,1-3H3,(H,18,22)
• InChIKey: NJZFORWXMMRJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-(2-methoxyethyl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58635634
• LogD (pH = 7.4): 0.7207561
• Log P: 0.8444851
• 摩尔折射率: 94.6809 cm^3
• 极化性: 36.86111 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.26
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8