2-butyl-N-(4-methanesulfonylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 423941
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1(C(=O)Nc2ccc(S(=O)(=O)C)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-5-6-15-16(21)19(2)11-12-20(15)17(22)18-13-7-9-14(10-8-13)25(3,23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,18,22)
• InChIKey: BMDZWNADEFSBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(4-methanesulfonylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(4-methanesulfonylphenyl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-N-[4-(methylsulfonyl)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.493001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0923631
• LogD (pH = 7.4): 1.0923599
• Log P: 1.0923631
• 摩尔折射率: 97.3458 cm^3
• 极化性: 37.584686 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5