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

• ChemBase编号: 683448
• 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(c(cc2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H25N3O4S/c1-13-5-6-15(10-14(13)2)11-19-7-8-20(12-17(19)22)16(21)4-3-9-25(18,23)24/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H2,18,23,24)
• InChIKey: IQHAHASUENZAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 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: 37.482487 Å^3

Provided by Chembridge

• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.19