2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 409164
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1[nH]nnc1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H24N6O2S/c22-13(16-6-8-24-14-10-18-20-19-14)9-12-15(23)17-5-7-21(12)11-3-1-2-4-11/h10-12H,1-9H2,(H,16,22)(H,17,23)(H,18,19,20)
• InChIKey: BHEXOFVBIZVFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.8566375
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2412512
• LogD (pH = 7.4): -0.80171674
• Log P: -0.87644964
• 摩尔折射率: 92.8328 cm^3
• 极化性: 35.805244 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.81
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7