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

• ChemBase编号: 448170
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2ccc(c3nn(nn3)C)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C18H24N6O2/c1-4-5-6-15-18(26)22(2)11-12-24(15)17(25)14-9-7-13(8-10-14)16-19-21-23(3)20-16/h7-10,15H,4-6,11-12H2,1-3H3
• InChIKey: BQMRHILQMOFCQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[4-(2-methyl-2H-tetrazol-5-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): 2.3251474
• LogD (pH = 7.4): 2.3251474
• Log P: 2.3251474
• 摩尔折射率: 121.4591 cm^3
• 极化性: 37.329956 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: 1.07
• LOG S: -2.71
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5