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

• ChemBase编号: 852339
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(cnn1)CCC)C(C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C15H26N6O2/c1-4-6-20-10-18-19-13(20)9-17-14(22)8-12-15(23)16-5-7-21(12)11(2)3/h10-12H,4-9H2,1-3H3,(H,16,23)(H,17,22)
• InChIKey: IABQCQBNAZMLGY-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-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.327005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7047646
• LogD (pH = 7.4): -1.3080703
• Log P: -1.1478456
• 摩尔折射率: 88.5181 cm^3
• 极化性: 33.382545 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: -0.39
• LOG S: -2.53
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7