N-(2-fluoroethyl)-3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase编号: 442425
• 分子式: C15H21FN2O4S
• 平均质量: 344.4016432
• 单一同位素质量: 344.12060638
• SMILES: S(=O)(=O)(N1C(CO)CCCC1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1CO
• InChI: InChI=1S/C15H21FN2O4S/c16-7-8-17-15(20)12-4-3-6-14(10-12)23(21,22)18-9-2-1-5-13(18)11-19/h3-4,6,10,13,19H,1-2,5,7-9,11H2,(H,17,20)
• InChIKey: FUUNNTSGTUHXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoroethyl)-3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC传统名: N-(2-fluoroethyl)-3-[2-(hydroxymethyl)piperidin-1-ylsulfonyl]benzamide
• 别名: N-(2-fluoroethyl)-3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.940946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5219659
• LogD (pH = 7.4): 0.5219659
• Log P: 0.52196604
• 摩尔折射率: 84.6891 cm^3
• 极化性: 32.88729 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.41
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5