2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide

• ChemBase编号: 747344
• 分子式: C13H23N7O2
• 平均质量: 309.36742
• 单一同位素质量: 309.19132301
• SMILES: n1n[nH]c(n1)CCCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C13H23N7O2/c1-9(2)20-7-6-15-13(22)10(20)8-12(21)14-5-3-4-11-16-18-19-17-11/h9-10H,3-8H2,1-2H3,(H,14,21)(H,15,22)(H,16,17,18,19)
• InChIKey: DOLFMUAKCCRROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[3-(1H-tetrazol-5-yl)propyl]acetamide

理论计算性质

JChem

• 极化性: 30.79883 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 4.443347
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3388734
• LogD (pH = 7.4): -3.084073
• Log P: -3.2934945
• 摩尔折射率: 82.8928 cm^3

Provided by Chembridge

• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3
• Log P: -0.92
• LOG S: -1.98