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

• ChemBase编号: 853960
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H24N6O2/c1-3-4-5-16-18(26)22(2)10-11-24(16)17(25)15-8-6-14(7-9-15)12-23-13-19-20-21-23/h6-9,13,16H,3-5,10-12H2,1-2H3
• InChIKey: GYWZZINUBVXIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[4-(1H-tetrazol-1-ylmethyl)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): 1.3024689
• LogD (pH = 7.4): 1.3024691
• Log P: 1.3024691
• 摩尔折射率: 110.9701 cm^3
• 极化性: 36.672825 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.31
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6