2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 442934
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)C1CCCC1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C17H28N6O2/c1-2-22-12-20-21-15(22)7-8-18-16(24)11-14-17(25)19-9-10-23(14)13-5-3-4-6-13/h12-14H,2-11H2,1H3,(H,18,24)(H,19,25)
• InChIKey: RMPTXEYESYUDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.818994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.888302
• LogD (pH = 7.4): -1.2327822
• Log P: -0.8520364
• 摩尔折射率: 95.9393 cm^3
• 极化性: 36.33258 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.81
• LOG S: -2.36
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7