4-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 471881
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H25N3O4S/c1-13-8-14(2)10-15(9-13)11-19-5-6-20(12-17(19)22)16(21)4-3-7-25(18,23)24/h8-10H,3-7,11-12H2,1-2H3,(H2,18,23,24)
• InChIKey: TXZFMGVVYGKXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040810034
• LogD (pH = 7.4): -0.040828995
• Log P: -0.04080975
• 摩尔折射率: 95.7715 cm^3
• 极化性: 37.48261 Å^3
• 极化表面积: 100.78 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.19
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 6