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

• ChemBase编号: 653670
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2cc(n3nnnc3C)ccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C18H24N6O2/c1-4-5-9-16-18(26)22(3)10-11-23(16)17(25)14-7-6-8-15(12-14)24-13(2)19-20-21-24/h6-8,12,16H,4-5,9-11H2,1-3H3
• InChIKey: JJTIVGKGZYZDHE-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)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088985
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3590188
• LogD (pH = 7.4): 1.3590192
• Log P: 1.3590192
• 摩尔折射率: 100.2565 cm^3
• 极化性: 37.329388 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5