benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxybenzenesulfonyl)piperazine-1-carboxylate

• ChemBase编号: 3845
• 分子式: C20H23N3O7S
• 平均质量: 449.47752
• 单一同位素质量: 449.12567109
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)N1[C@H](CN(CC1)C(=O)OCc1ccccc1)C(=O)NO
• Canonical SMILES: ONC(=O)[C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)OC)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
• InChIKey: DNGGPLKVDUPXFN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxybenzenesulfonyl)piperazine-1-carboxylate
• IUPAC传统名: benzyl (3R)-3-(hydroxycarbamoyl)-4-(4-methoxybenzenesulfonyl)piperazine-1-carboxylate
• 别名: N-Hydroxy-1-(4-Methoxyphenyl)Sulfonyl-4-Benzyloxycarbonyl-Piperazine-2-Carboxamide

登记号

• PubChem SID: 160967282; 46506933
• PubChem CID: 5289389

理论计算性质

JChem

• Acid pKa: 8.700174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1662784
• LogD (pH = 7.4): 1.1454242
• Log P: 1.1665509
• 摩尔折射率: 110.4467 cm^3
• 极化性: 43.73356 Å^3
• 极化表面积: 125.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.27
• LOG S: -3.49
• 溶解度: 1.45e-01 g/l

详细说明

DrugBank - DB04232

Drug information: experimental