methyl 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)sulfonyl]benzoate

• ChemBase编号: 328686
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)C)CCCC)c1c(C(=O)OC)cccc1
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1S(=O)(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C17H24N2O5S/c1-4-5-9-14-16(20)18(2)11-12-19(14)25(22,23)15-10-7-6-8-13(15)17(21)24-3/h6-8,10,14H,4-5,9,11-12H2,1-3H3
• InChIKey: NMPVSWWVUXNTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)sulfonyl]benzoate
• IUPAC传统名: methyl 2-(2-butyl-4-methyl-3-oxopiperazin-1-ylsulfonyl)benzoate
• 别名: methyl 2-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)sulfonyl]benzoate

理论计算性质

JChem

• Acid pKa: 17.65008
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9573976
• LogD (pH = 7.4): 1.9573976
• Log P: 1.9573976
• 摩尔折射率: 93.9857 cm^3
• 极化性: 37.145992 Å^3
• 极化表面积: 83.99 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: 2.66
• LOG S: -4.16
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6