3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 771535
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(N1CC(O)CCC1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: OC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c22-15-5-2-10-21(13-15)26(24,25)16-6-1-4-14(12-16)17(23)18-8-11-20-9-3-7-19-20/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11,13H2,(H,18,23)
• InChIKey: ADULYMMNBQNVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxypiperidin-1-ylsulfonyl)-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-[(3-hydroxypiperidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.931053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.105855756
• LogD (pH = 7.4): 0.105986744
• Log P: 0.10598853
• 摩尔折射率: 108.4803 cm^3
• 极化性: 37.69579 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.45
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5