4-(2-phenylmethanesulfonylbenzoyl)piperazine-2-carboxylic acid

• ChemBase编号: 782119
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: S(=O)(=O)(c1c(C(=O)N2CC(C(=O)O)NCC2)cccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C19H20N2O5S/c22-18(21-11-10-20-16(12-21)19(23)24)15-8-4-5-9-17(15)27(25,26)13-14-6-2-1-3-7-14/h1-9,16,20H,10-13H2,(H,23,24)
• InChIKey: BTWNPCXLFHNEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylmethanesulfonylbenzoyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-phenylmethanesulfonylbenzoyl)piperazine-2-carboxylic acid
• 别名: 4-[2-(benzylsulfonyl)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7558786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3279369
• LogD (pH = 7.4): -1.4997531
• Log P: -1.3253971
• 摩尔折射率: 100.0483 cm^3
• 极化性: 39.295544 Å^3
• 极化表面积: 103.78 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: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -5.16
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5