3-butyl-1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one

• ChemBase编号: 619440
• 分子式: C14H26N6O
• 平均质量: 294.39584
• 单一同位素质量: 294.21680948
• SMILES: n1nn(c(n1)C)CCCN1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCCn2nnnc2C)CCN(C1=O)C
• InChI: InChI=1S/C14H26N6O/c1-4-5-7-13-14(21)18(3)10-11-19(13)8-6-9-20-12(2)15-16-17-20/h13H,4-11H2,1-3H3
• InChIKey: NUQRSRWYHLMKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3837721
• LogD (pH = 7.4): 0.19568323
• Log P: 0.48167256
• 摩尔折射率: 94.8109 cm^3
• 极化性: 31.20432 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.79
• LOG S: -2.02
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7