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

• ChemBase编号: 541583
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSc1[nH]nnc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H22N6O2S/c24-15(18-7-9-26-16-11-20-22-21-16)10-14-17(25)19-6-8-23(14)12-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2,(H,18,24)(H,19,25)(H,20,21,22)
• InChIKey: ADJHBHVKSURMNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.6110616
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.99210113
• LogD (pH = 7.4): -0.12190525
• Log P: -0.08943791
• 摩尔折射率: 101.0322 cm^3
• 极化性: 38.7277 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8