3-{1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 660381
• 分子式: C19H19N3O5S
• 平均质量: 401.43626
• 单一同位素质量: 401.10454172
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H19N3O5S/c23-18(24)13-4-1-3-12(9-13)14-5-2-8-22(11-14)28(26,27)15-6-7-16-17(10-15)21-19(25)20-16/h1,3-4,6-7,9-10,14H,2,5,8,11H2,(H,23,24)(H2,20,21,25)
• InChIKey: FHTDBQCLPIVFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.73530364
• LogD (pH = 7.4): -0.9296029
• Log P: 2.205518
• 摩尔折射率: 105.9109 cm^3
• 极化性: 39.513504 Å^3
• 极化表面积: 115.81 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: 5
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.96
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 3