2-benzyl-N,N-dimethyl-4-(2-methylphenyl)-5-oxopiperazine-1-sulfonamide

• ChemBase编号: 544792
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(N1CC(=O)N(CC1Cc1ccccc1)c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1ccccc1N1CC(Cc2ccccc2)N(CC1=O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C20H25N3O3S/c1-16-9-7-8-12-19(16)22-14-18(13-17-10-5-4-6-11-17)23(15-20(22)24)27(25,26)21(2)3/h4-12,18H,13-15H2,1-3H3
• InChIKey: PGEDRDJTKANFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N,N-dimethyl-4-(2-methylphenyl)-5-oxopiperazine-1-sulfonamide
• IUPAC传统名: 2-benzyl-N,N-dimethyl-4-(2-methylphenyl)-5-oxopiperazine-1-sulfonamide
• 别名: 2-benzyl-N,N-dimethyl-4-(2-methylphenyl)-5-oxo-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 12.904325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0945482
• LogD (pH = 7.4): 2.094548
• Log P: 2.0945494
• 摩尔折射率: 106.0162 cm^3
• 极化性: 41.88257 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3