3-{[(1-acetylpiperidin-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide

• ChemBase编号: 372350
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCF)ccc1)NCC1CN(C(=O)C)CCC1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NCC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C17H24FN3O4S/c1-13(22)21-9-3-4-14(12-21)11-20-26(24,25)16-6-2-5-15(10-16)17(23)19-8-7-18/h2,5-6,10,14,20H,3-4,7-9,11-12H2,1H3,(H,19,23)
• InChIKey: YDSLBHBZPGIWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-acetylpiperidin-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• IUPAC传统名: 3-{[(1-acetylpiperidin-3-yl)methyl]sulfamoyl}-N-(2-fluoroethyl)benzamide
• 别名: 3-({[(1-acetylpiperidin-3-yl)methyl]amino}sulfonyl)-N-(2-fluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.883103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16589944
• LogD (pH = 7.4): -0.167146
• Log P: -0.16588329
• 摩尔折射率: 96.1294 cm^3
• 极化性: 37.159416 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.51
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6